benzenethiol;(Z)-3-(4-chlorophenyl)-3-(2,4,6-trimethylanilino)prop-2-enimidamide

C24H26ClN3S — CID 163248329

IUPACbenzenethiol;(Z)-3-(4-chlorophenyl)-3-(2,4,6-trimethylanilino)prop-2-enimidamide
SMILESSc1ccccc1.[H]/N=C(N)/C=C(\Nc1c(C)cc(C)cc1C)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3.C6H6S/c1-11-8-12(2)18(13(3)9-11)22-16(10-17(20)21)14-4-6-15(19)7-5-14;7-6-4-2-1-3-5-6/h4-10,22H,1-3H3,(H3,20,21);1-5,7H/b16-10-;
InChIKeyOXPFIXKTCGEHDT-HYMQDMCPSA-N
MW424.01 g/mol
LogP6.63
Rot. Bonds4

About benzenethiol;(Z)-3-(4-chlorophenyl)-3-(2,4,6-trimethylanilino)prop-2-enimidamide

benzenethiol;(Z)-3-(4-chlorophenyl)-3-(2,4,6-trimethylanilino)prop-2-enimidamide (PubChem CID 163248329) has the molecular formula C24H26ClN3S and a molecular weight of 424.01 g/mol. Its IUPAC name is benzenethiol;(Z)-3-(4-chlorophenyl)-3-(2,4,6-trimethylanilino)prop-2-enimidamide.

Molecular Properties

Compound Namebenzenethiol;(Z)-3-(4-chlorophenyl)-3-(2,4,6-trimethylanilino)prop-2-enimidamide
PubChem CID163248329
Molecular FormulaC24H26ClN3S
Molecular Weight424.01 g/mol
Exact Mass423.15
IUPAC Namebenzenethiol;(Z)-3-(4-chlorophenyl)-3-(2,4,6-trimethylanilino)prop-2-enimidamide
SMILESSc1ccccc1.[H]/N=C(N)/C=C(\Nc1c(C)cc(C)cc1C)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3.C6H6S/c1-11-8-12(2)18(13(3)9-11)22-16(10-17(20)21)14-4-6-15(19)7-5-14;7-6-4-2-1-3-5-6/h4-10,22H,1-3H3,(H3,20,21);1-5,7H/b16-10-;
InChIKeyOXPFIXKTCGEHDT-HYMQDMCPSA-N
XLogP6.63
TPSA61.90 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.01
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze benzenethiol;(Z)-3-(4-chlorophenyl)-3-(2,4,6-trimethylanilino)prop-2-enimidamide 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

N-(4-chlorophenyl)-N'-(2,4,6-trimethylphenyl)oxamide
CID 108512199
4-benzoyl-N-(2,4,6-trimethylphenyl)benzamide
CID 684747
benzenethiol;chlorobenzene
CID 158473676
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-chlorobenzoate
CID 7483934
4-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 27783986
4-chloro-N-[3-methyl-1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]butan-2-yl]benzamide
CID 43009828
4-tert-butylbenzenethiol;(Z)-3-hydroxybut-2-enimidamide;dihydrate
CID 142871912
N-[2-[[3-(4-chlorophenyl)-3-oxo-1-phenylprop-1-enyl]amino]phenyl]acetamide
CID 175155233
3-[5-(4-chlorophenyl)furan-2-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 3988299
3-amino-1-(4-chlorophenyl)-1-imino-2-phenylpropan-2-ol
CID 143577606
2-[(2,4,6-trimethylphenyl)carbamoyl]benzoic acid
CID 2249172
chlorobenzene;1,3,5-trimethylbenzene
CID 160520225

Frequently Asked Questions

What is the IUPAC name of benzenethiol;(Z)-3-(4-chlorophenyl)-3-(2,4,6-trimethylanilino)prop-2-enimidamide?
The IUPAC name of benzenethiol;(Z)-3-(4-chlorophenyl)-3-(2,4,6-trimethylanilino)prop-2-enimidamide (CID 163248329) is benzenethiol;(Z)-3-(4-chlorophenyl)-3-(2,4,6-trimethylanilino)prop-2-enimidamide.
What is the SMILES notation for benzenethiol;(Z)-3-(4-chlorophenyl)-3-(2,4,6-trimethylanilino)prop-2-enimidamide?
The canonical SMILES for benzenethiol;(Z)-3-(4-chlorophenyl)-3-(2,4,6-trimethylanilino)prop-2-enimidamide is Sc1ccccc1.[H]/N=C(N)/C=C(\Nc1c(C)cc(C)cc1C)c1ccc(Cl)cc1.
What is the InChIKey of benzenethiol;(Z)-3-(4-chlorophenyl)-3-(2,4,6-trimethylanilino)prop-2-enimidamide?
The InChIKey is OXPFIXKTCGEHDT-HYMQDMCPSA-N. The full InChI is InChI=1S/C18H20ClN3.C6H6S/c1-11-8-12(2)18(13(3)9-11)22-16(10-17(20)21)14-4-6-15(19)7-5-14;7-6-4-2-1-3-5-6/h4-10,22H,1-3H3,(H3,20,21);1-5,7H/b16-10-;.
What are the key properties of benzenethiol;(Z)-3-(4-chlorophenyl)-3-(2,4,6-trimethylanilino)prop-2-enimidamide?
benzenethiol;(Z)-3-(4-chlorophenyl)-3-(2,4,6-trimethylanilino)prop-2-enimidamide has a molecular weight of 424.01 g/mol, XLogP of 6.63, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;(Z)-3-(4-chlorophenyl)-3-(2,4,6-trimethylanilino)prop-2-enimidamide is sourced from PubChem (CID 163248329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).