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

C81H100F3N9O5S8 — CID 162217070

IUPAC1,3-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
SMILES[H]/N=C(\C)SCc1cc(C)c(C)c(OC)c1.[H]/N=C(\C)SCc1ccc(C)cc1.[H]/N=C(\C)SCc1ccc(C)cc1.[H]/N=C(\C)SCc1ccc(C)cc1.[H]/N=C(\C)SCc1ccc(C)cc1C(F)(F)F.[H]/N=C(\C)SCc1ccc([N+](=O)[O-])cc1.[H]/N=C(\C)SCc1ccc2c(c1)OCO2.[H]/N=C(\C)SCc1ccccc1
InChIInChI=1S/C12H17NOS.C11H12F3NS.C10H11NO2S.3C10H13NS.C9H10N2O2S.C9H11NS/c1-8-5-11(7-15-10(3)13)6-12(14-4)9(8)2;1-7-3-4-9(6-16-8(2)15)10(5-7)11(12,13)14;1-7(11)14-5-8-2-3-9-10(4-8)13-6-12-9;3*1-8-3-5-10(6-4-8)7-12-9(2)11;1-7(10)14-6-8-2-4-9(5-3-8)11(12)13;1-8(10)11-7-9-5-3-2-4-6-9/h5-6,13H,7H2,1-4H3;3-5,15H,6H2,1-2H3;2-4,11H,5-6H2,1H3;3*3-6,11H,7H2,1-2H3;2-5,10H,6H2,1H3;2-6,10H,7H2,1H3/b13-10+;15-8+;11-7+;3*11-9+;10-7+;10-8+
InChIKeyZTPQNFSTUHJHRV-QZWYWUSXSA-N
MW1593.28 g/mol
LogP25.85
Rot. Bonds18

About 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

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 (PubChem CID 162217070) has the molecular formula C81H100F3N9O5S8 and a molecular weight of 1593.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID162217070
Molecular FormulaC81H100F3N9O5S8
Molecular Weight1593.28 g/mol
Exact Mass1591.56
IUPAC Name1,3-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
SMILES[H]/N=C(\C)SCc1cc(C)c(C)c(OC)c1.[H]/N=C(\C)SCc1ccc(C)cc1.[H]/N=C(\C)SCc1ccc(C)cc1.[H]/N=C(\C)SCc1ccc(C)cc1.[H]/N=C(\C)SCc1ccc(C)cc1C(F)(F)F.[H]/N=C(\C)SCc1ccc([N+](=O)[O-])cc1.[H]/N=C(\C)SCc1ccc2c(c1)OCO2.[H]/N=C(\C)SCc1ccccc1
InChIInChI=1S/C12H17NOS.C11H12F3NS.C10H11NO2S.3C10H13NS.C9H10N2O2S.C9H11NS/c1-8-5-11(7-15-10(3)13)6-12(14-4)9(8)2;1-7-3-4-9(6-16-8(2)15)10(5-7)11(12,13)14;1-7(11)14-5-8-2-3-9-10(4-8)13-6-12-9;3*1-8-3-5-10(6-4-8)7-12-9(2)11;1-7(10)14-6-8-2-4-9(5-3-8)11(12)13;1-8(10)11-7-9-5-3-2-4-6-9/h5-6,13H,7H2,1-4H3;3-5,15H,6H2,1-2H3;2-4,11H,5-6H2,1H3;3*3-6,11H,7H2,1-2H3;2-5,10H,6H2,1H3;2-6,10H,7H2,1H3/b13-10+;15-8+;11-7+;3*11-9+;10-7+;10-8+
InChIKeyZTPQNFSTUHJHRV-QZWYWUSXSA-N
XLogP25.85
TPSA261.63 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001593.28
LogP ≤ 525.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

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;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 with MolForge

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Related Compounds

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
[4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate
CID 90322878
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 8566461
N-(1,3-benzodioxol-5-ylmethyl)-4-nitro-N-(1-phenylethyl)benzamide
CID 42724863
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
N-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 118070261
4-chloro-2-ethylphenol;N,N-dimethylbutan-1-amine;2,2-dimethylbutane;N,N-dimethylethanamine;1,2-dimethylimidazole;N,N-dimethylmethanamine;2,2-dimethylpropane;ethylbenzene;1-ethyl-4-nitrobenzene;(3-methoxy-4,5-dimethylphenyl)methanol;(3-methoxy-4-methylphenyl)methanol;methylcyclohexane;(4-methylphenyl)methanol;1-methyl-2-(trifluoromethyl)benzene;1,3-xylene
CID 159445010
8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 18170850
4-[2-[2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyphenyl]ethyl]benzoic acid
CID 171715619
(4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 7900912
1,3-benzodioxol-5-ylmethyl-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]azanium
CID 7458556
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 32682402

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\C)SCc1cc(C)c(C)c(OC)c1.[H]/N=C(\C)SCc1ccc(C)cc1.[H]/N=C(\C)SCc1ccc(C)cc1.[H]/N=C(\C)SCc1ccc(C)cc1.[H]/N=C(\C)SCc1ccc(C)cc1C(F)(F)F.[H]/N=C(\C)SCc1ccc([N+](=O)[O-])cc1.[H]/N=C(\C)SCc1ccc2c(c1)OCO2.[H]/N=C(\C)SCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZTPQNFSTUHJHRV-QZWYWUSXSA-N. The full InChI is InChI=1S/C12H17NOS.C11H12F3NS.C10H11NO2S.3C10H13NS.C9H10N2O2S.C9H11NS/c1-8-5-11(7-15-10(3)13)6-12(14-4)9(8)2;1-7-3-4-9(6-16-8(2)15)10(5-7)11(12,13)14;1-7(11)14-5-8-2-3-9-10(4-8)13-6-12-9;3*1-8-3-5-10(6-4-8)7-12-9(2)11;1-7(10)14-6-8-2-4-9(5-3-8)11(12)13;1-8(10)11-7-9-5-3-2-4-6-9/h5-6,13H,7H2,1-4H3;3-5,15H,6H2,1-2H3;2-4,11H,5-6H2,1H3;3*3-6,11H,7H2,1-2H3;2-5,10H,6H2,1H3;2-6,10H,7H2,1H3/b13-10+;15-8+;11-7+;3*11-9+;10-7+;10-8+.
What are the key properties of 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?
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 has a molecular weight of 1593.28 g/mol, XLogP of 25.85, 18 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162217070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).