1,3-benzodioxol-5-ylmethyl ethanimidothioate;(4-chloro-3-methylphenyl)methyl ethanimidothioate;(3-chlorophenyl)methyl ethanimidothioate;(4-chlorophenyl)methyl ethanimidothioate;(2,5-dichlorophenyl)methyl ethanimidothioate;(3,4-dichlorophenyl)methyl ethanimidothioate;(4-methylphenyl)methyl ethanimidothioate;[4-methyl-2-(trifluoromethyl)phenyl]methyl ethanimidothioate;(4-nitrophenyl)methyl ethanimidothioate

C86H96Cl7F3N10O4S9 — CID 160966102

IUPAC1,3-benzodioxol-5-ylmethyl ethanimidothioate;(4-chloro-3-methylphenyl)methyl ethanimidothioate;(3-chlorophenyl)methyl ethanimidothioate;(4-chlorophenyl)methyl ethanimidothioate;(2,5-dichlorophenyl)methyl ethanimidothioate;(3,4-dichlorophenyl)methyl ethanimidothioate;(4-methylphenyl)methyl ethanimidothioate;[4-methyl-2-(trifluoromethyl)phenyl]methyl ethanimidothioate;(4-nitrophenyl)methyl ethanimidothioate
SMILES[H]/N=C(\C)SCc1cc(Cl)ccc1Cl.[H]/N=C(\C)SCc1ccc(C)cc1.[H]/N=C(\C)SCc1ccc(C)cc1C(F)(F)F.[H]/N=C(\C)SCc1ccc(Cl)c(C)c1.[H]/N=C(\C)SCc1ccc(Cl)c(Cl)c1.[H]/N=C(\C)SCc1ccc(Cl)cc1.[H]/N=C(\C)SCc1ccc([N+](=O)[O-])cc1.[H]/N=C(\C)SCc1ccc2c(c1)OCO2.[H]/N=C(\C)SCc1cccc(Cl)c1
InChIInChI=1S/C11H12F3NS.C10H12ClNS.C10H11NO2S.C10H13NS.2C9H9Cl2NS.2C9H10ClNS.C9H10N2O2S/c1-7-3-4-9(6-16-8(2)15)10(5-7)11(12,13)14;1-7-5-9(3-4-10(7)11)6-13-8(2)12;1-7(11)14-5-8-2-3-9-10(4-8)13-6-12-9;1-8-3-5-10(6-4-8)7-12-9(2)11;1-6(12)13-5-7-4-8(10)2-3-9(7)11;1-6(12)13-5-7-2-3-8(10)9(11)4-7;1-7(11)12-6-8-2-4-9(10)5-3-8;1-7(11)12-6-8-3-2-4-9(10)5-8;1-7(10)14-6-8-2-4-9(5-3-8)11(12)13/h3-5,15H,6H2,1-2H3;3-5,12H,6H2,1-2H3;2-4,11H,5-6H2,1H3;3-6,11H,7H2,1-2H3;2*2-4,12H,5H2,1H3;2*2-5,11H,6H2,1H3;2-5,10H,6H2,1H3/b15-8+;12-8+;11-7+;11-9+;2*12-6+;2*11-7+;10-7+
InChIKeySXQKKOMDCGORGX-XHDNTJEGSA-N
MW1927.55 g/mol
LogP32.41
Rot. Bonds19

About 1,3-benzodioxol-5-ylmethyl ethanimidothioate;(4-chloro-3-methylphenyl)methyl ethanimidothioate;(3-chlorophenyl)methyl ethanimidothioate;(4-chlorophenyl)methyl ethanimidothioate;(2,5-dichlorophenyl)methyl ethanimidothioate;(3,4-dichlorophenyl)methyl ethanimidothioate;(4-methylphenyl)methyl ethanimidothioate;[4-methyl-2-(trifluoromethyl)phenyl]methyl ethanimidothioate;(4-nitrophenyl)methyl ethanimidothioate

1,3-benzodioxol-5-ylmethyl ethanimidothioate;(4-chloro-3-methylphenyl)methyl ethanimidothioate;(3-chlorophenyl)methyl ethanimidothioate;(4-chlorophenyl)methyl ethanimidothioate;(2,5-dichlorophenyl)methyl ethanimidothioate;(3,4-dichlorophenyl)methyl ethanimidothioate;(4-methylphenyl)methyl ethanimidothioate;[4-methyl-2-(trifluoromethyl)phenyl]methyl ethanimidothioate;(4-nitrophenyl)methyl ethanimidothioate (PubChem CID 160966102) has the molecular formula C86H96Cl7F3N10O4S9 and a molecular weight of 1927.55 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl ethanimidothioate;(4-chloro-3-methylphenyl)methyl ethanimidothioate;(3-chlorophenyl)methyl ethanimidothioate;(4-chlorophenyl)methyl ethanimidothioate;(2,5-dichlorophenyl)methyl ethanimidothioate;(3,4-dichlorophenyl)methyl ethanimidothioate;(4-methylphenyl)methyl ethanimidothioate;[4-methyl-2-(trifluoromethyl)phenyl]methyl ethanimidothioate;(4-nitrophenyl)methyl ethanimidothioate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl ethanimidothioate;(4-chloro-3-methylphenyl)methyl ethanimidothioate;(3-chlorophenyl)methyl ethanimidothioate;(4-chlorophenyl)methyl ethanimidothioate;(2,5-dichlorophenyl)methyl ethanimidothioate;(3,4-dichlorophenyl)methyl ethanimidothioate;(4-methylphenyl)methyl ethanimidothioate;[4-methyl-2-(trifluoromethyl)phenyl]methyl ethanimidothioate;(4-nitrophenyl)methyl ethanimidothioate
PubChem CID160966102
Molecular FormulaC86H96Cl7F3N10O4S9
Molecular Weight1927.55 g/mol
Exact Mass1922.29
IUPAC Name1,3-benzodioxol-5-ylmethyl ethanimidothioate;(4-chloro-3-methylphenyl)methyl ethanimidothioate;(3-chlorophenyl)methyl ethanimidothioate;(4-chlorophenyl)methyl ethanimidothioate;(2,5-dichlorophenyl)methyl ethanimidothioate;(3,4-dichlorophenyl)methyl ethanimidothioate;(4-methylphenyl)methyl ethanimidothioate;[4-methyl-2-(trifluoromethyl)phenyl]methyl ethanimidothioate;(4-nitrophenyl)methyl ethanimidothioate
SMILES[H]/N=C(\C)SCc1cc(Cl)ccc1Cl.[H]/N=C(\C)SCc1ccc(C)cc1.[H]/N=C(\C)SCc1ccc(C)cc1C(F)(F)F.[H]/N=C(\C)SCc1ccc(Cl)c(C)c1.[H]/N=C(\C)SCc1ccc(Cl)c(Cl)c1.[H]/N=C(\C)SCc1ccc(Cl)cc1.[H]/N=C(\C)SCc1ccc([N+](=O)[O-])cc1.[H]/N=C(\C)SCc1ccc2c(c1)OCO2.[H]/N=C(\C)SCc1cccc(Cl)c1
InChIInChI=1S/C11H12F3NS.C10H12ClNS.C10H11NO2S.C10H13NS.2C9H9Cl2NS.2C9H10ClNS.C9H10N2O2S/c1-7-3-4-9(6-16-8(2)15)10(5-7)11(12,13)14;1-7-5-9(3-4-10(7)11)6-13-8(2)12;1-7(11)14-5-8-2-3-9-10(4-8)13-6-12-9;1-8-3-5-10(6-4-8)7-12-9(2)11;1-6(12)13-5-7-4-8(10)2-3-9(7)11;1-6(12)13-5-7-2-3-8(10)9(11)4-7;1-7(11)12-6-8-2-4-9(10)5-3-8;1-7(11)12-6-8-3-2-4-9(10)5-8;1-7(10)14-6-8-2-4-9(5-3-8)11(12)13/h3-5,15H,6H2,1-2H3;3-5,12H,6H2,1-2H3;2-4,11H,5-6H2,1H3;3-6,11H,7H2,1-2H3;2*2-4,12H,5H2,1H3;2*2-5,11H,6H2,1H3;2-5,10H,6H2,1H3/b15-8+;12-8+;11-7+;11-9+;2*12-6+;2*11-7+;10-7+
InChIKeySXQKKOMDCGORGX-XHDNTJEGSA-N
XLogP32.41
TPSA276.25 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001927.55
LogP ≤ 532.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-benzodioxol-5-ylmethyl ethanimidothioate;(4-chloro-3-methylphenyl)methyl ethanimidothioate;(3-chlorophenyl)methyl ethanimidothioate;(4-chlorophenyl)methyl ethanimidothioate;(2,5-dichlorophenyl)methyl ethanimidothioate;(3,4-dichlorophenyl)methyl ethanimidothioate;(4-methylphenyl)methyl ethanimidothioate;[4-methyl-2-(trifluoromethyl)phenyl]methyl ethanimidothioate;(4-nitrophenyl)methyl ethanimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzodioxol-5-ylmethyl ethanimidothioate;benzyl ethanimidothioate;(3-methoxy-4,5-dimethylphenyl)methyl ethanimidothioate;tris((4-methylphenyl)methyl ethanimidothioate);[4-methyl-2-(trifluoromethyl)phenyl]methyl ethanimidothioate;(4-nitrophenyl)methyl ethanimidothioate
CID 162217070
[4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate
CID 90322878
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(4-nitrophenyl)methoxy]ethanimine
CID 59021225
1-chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;2-chloro-1-ethyl-4-methylbenzene;2-chloro-4-ethyl-1-methylbenzene;1,3-dichloro-2-ethylbenzene;ethylbenzene;4-ethyl-1,2-dimethylbenzene;bis(1-ethyl-2-methylbenzene);1-ethyl-3-methylbenzene;hexakis(1-ethyl-4-methylbenzene);1-ethyl-3-nitrobenzene;1-ethyl-3-(trifluoromethyl)benzene;methane;1-methyl-4-propylbenzene;naphthalene;propane;1,2,3,4-tetrahydronaphthalene;1,4-xylene
CID 157390336
3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 86207063
3-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 6914701
3-(3-chlorophenyl)-4-(2,5-dimethylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 2419849
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide
CID 18159591
1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350527
3-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23790260
5-[(2-chloro-4-nitrophenoxy)methyl]-1,3-benzodioxole
CID 7509245

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl ethanimidothioate;(4-chloro-3-methylphenyl)methyl ethanimidothioate;(3-chlorophenyl)methyl ethanimidothioate;(4-chlorophenyl)methyl ethanimidothioate;(2,5-dichlorophenyl)methyl ethanimidothioate;(3,4-dichlorophenyl)methyl ethanimidothioate;(4-methylphenyl)methyl ethanimidothioate;[4-methyl-2-(trifluoromethyl)phenyl]methyl ethanimidothioate;(4-nitrophenyl)methyl ethanimidothioate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl ethanimidothioate;(4-chloro-3-methylphenyl)methyl ethanimidothioate;(3-chlorophenyl)methyl ethanimidothioate;(4-chlorophenyl)methyl ethanimidothioate;(2,5-dichlorophenyl)methyl ethanimidothioate;(3,4-dichlorophenyl)methyl ethanimidothioate;(4-methylphenyl)methyl ethanimidothioate;[4-methyl-2-(trifluoromethyl)phenyl]methyl ethanimidothioate;(4-nitrophenyl)methyl ethanimidothioate (CID 160966102) is 1,3-benzodioxol-5-ylmethyl ethanimidothioate;(4-chloro-3-methylphenyl)methyl ethanimidothioate;(3-chlorophenyl)methyl ethanimidothioate;(4-chlorophenyl)methyl ethanimidothioate;(2,5-dichlorophenyl)methyl ethanimidothioate;(3,4-dichlorophenyl)methyl ethanimidothioate;(4-methylphenyl)methyl ethanimidothioate;[4-methyl-2-(trifluoromethyl)phenyl]methyl ethanimidothioate;(4-nitrophenyl)methyl ethanimidothioate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl ethanimidothioate;(4-chloro-3-methylphenyl)methyl ethanimidothioate;(3-chlorophenyl)methyl ethanimidothioate;(4-chlorophenyl)methyl ethanimidothioate;(2,5-dichlorophenyl)methyl ethanimidothioate;(3,4-dichlorophenyl)methyl ethanimidothioate;(4-methylphenyl)methyl ethanimidothioate;[4-methyl-2-(trifluoromethyl)phenyl]methyl ethanimidothioate;(4-nitrophenyl)methyl ethanimidothioate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl ethanimidothioate;(4-chloro-3-methylphenyl)methyl ethanimidothioate;(3-chlorophenyl)methyl ethanimidothioate;(4-chlorophenyl)methyl ethanimidothioate;(2,5-dichlorophenyl)methyl ethanimidothioate;(3,4-dichlorophenyl)methyl ethanimidothioate;(4-methylphenyl)methyl ethanimidothioate;[4-methyl-2-(trifluoromethyl)phenyl]methyl ethanimidothioate;(4-nitrophenyl)methyl ethanimidothioate is [H]/N=C(\C)SCc1cc(Cl)ccc1Cl.[H]/N=C(\C)SCc1ccc(C)cc1.[H]/N=C(\C)SCc1ccc(C)cc1C(F)(F)F.[H]/N=C(\C)SCc1ccc(Cl)c(C)c1.[H]/N=C(\C)SCc1ccc(Cl)c(Cl)c1.[H]/N=C(\C)SCc1ccc(Cl)cc1.[H]/N=C(\C)SCc1ccc([N+](=O)[O-])cc1.[H]/N=C(\C)SCc1ccc2c(c1)OCO2.[H]/N=C(\C)SCc1cccc(Cl)c1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl ethanimidothioate;(4-chloro-3-methylphenyl)methyl ethanimidothioate;(3-chlorophenyl)methyl ethanimidothioate;(4-chlorophenyl)methyl ethanimidothioate;(2,5-dichlorophenyl)methyl ethanimidothioate;(3,4-dichlorophenyl)methyl ethanimidothioate;(4-methylphenyl)methyl ethanimidothioate;[4-methyl-2-(trifluoromethyl)phenyl]methyl ethanimidothioate;(4-nitrophenyl)methyl ethanimidothioate?
The InChIKey is SXQKKOMDCGORGX-XHDNTJEGSA-N. The full InChI is InChI=1S/C11H12F3NS.C10H12ClNS.C10H11NO2S.C10H13NS.2C9H9Cl2NS.2C9H10ClNS.C9H10N2O2S/c1-7-3-4-9(6-16-8(2)15)10(5-7)11(12,13)14;1-7-5-9(3-4-10(7)11)6-13-8(2)12;1-7(11)14-5-8-2-3-9-10(4-8)13-6-12-9;1-8-3-5-10(6-4-8)7-12-9(2)11;1-6(12)13-5-7-4-8(10)2-3-9(7)11;1-6(12)13-5-7-2-3-8(10)9(11)4-7;1-7(11)12-6-8-2-4-9(10)5-3-8;1-7(11)12-6-8-3-2-4-9(10)5-8;1-7(10)14-6-8-2-4-9(5-3-8)11(12)13/h3-5,15H,6H2,1-2H3;3-5,12H,6H2,1-2H3;2-4,11H,5-6H2,1H3;3-6,11H,7H2,1-2H3;2*2-4,12H,5H2,1H3;2*2-5,11H,6H2,1H3;2-5,10H,6H2,1H3/b15-8+;12-8+;11-7+;11-9+;2*12-6+;2*11-7+;10-7+.
What are the key properties of 1,3-benzodioxol-5-ylmethyl ethanimidothioate;(4-chloro-3-methylphenyl)methyl ethanimidothioate;(3-chlorophenyl)methyl ethanimidothioate;(4-chlorophenyl)methyl ethanimidothioate;(2,5-dichlorophenyl)methyl ethanimidothioate;(3,4-dichlorophenyl)methyl ethanimidothioate;(4-methylphenyl)methyl ethanimidothioate;[4-methyl-2-(trifluoromethyl)phenyl]methyl ethanimidothioate;(4-nitrophenyl)methyl ethanimidothioate?
1,3-benzodioxol-5-ylmethyl ethanimidothioate;(4-chloro-3-methylphenyl)methyl ethanimidothioate;(3-chlorophenyl)methyl ethanimidothioate;(4-chlorophenyl)methyl ethanimidothioate;(2,5-dichlorophenyl)methyl ethanimidothioate;(3,4-dichlorophenyl)methyl ethanimidothioate;(4-methylphenyl)methyl ethanimidothioate;[4-methyl-2-(trifluoromethyl)phenyl]methyl ethanimidothioate;(4-nitrophenyl)methyl ethanimidothioate has a molecular weight of 1927.55 g/mol, XLogP of 32.41, 19 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl ethanimidothioate;(4-chloro-3-methylphenyl)methyl ethanimidothioate;(3-chlorophenyl)methyl ethanimidothioate;(4-chlorophenyl)methyl ethanimidothioate;(2,5-dichlorophenyl)methyl ethanimidothioate;(3,4-dichlorophenyl)methyl ethanimidothioate;(4-methylphenyl)methyl ethanimidothioate;[4-methyl-2-(trifluoromethyl)phenyl]methyl ethanimidothioate;(4-nitrophenyl)methyl ethanimidothioate is sourced from PubChem (CID 160966102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).