1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea

C17H18ClN3S — CID 3274900

IUPAC1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
SMILESCC(=NNC(=S)Nc1cccc(C)c1C)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3S/c1-11-5-4-6-16(12(11)2)19-17(22)21-20-13(3)14-7-9-15(18)10-8-14/h4-10H,1-3H3,(H2,19,21,22)
InChIKeyQMCRJNLQAIXBHD-UHFFFAOYSA-N
MW331.87 g/mol
LogP4.67
Rot. Bonds3

About 1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea

1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 3274900) has the molecular formula C17H18ClN3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
PubChem CID3274900
Molecular FormulaC17H18ClN3S
Molecular Weight331.87 g/mol
Exact Mass331.09
IUPAC Name1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
SMILESCC(=NNC(=S)Nc1cccc(C)c1C)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3S/c1-11-5-4-6-16(12(11)2)19-17(22)21-20-13(3)14-7-9-15(18)10-8-14/h4-10H,1-3H3,(H2,19,21,22)
InChIKeyQMCRJNLQAIXBHD-UHFFFAOYSA-N
XLogP4.67
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
CID 3919934
1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea
CID 7942915
1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873617
1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea
CID 18206200
1-(2,5-dichlorophenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea
CID 135443528
1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 3386782
1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 7965673
1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one
CID 798918
1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5015170
1-(2,4-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
CID 3666983
1-(2,4-dichlorophenyl)-3-[(E)-1-naphthalen-2-ylethylideneamino]thiourea
CID 7407265
1-(2-methylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 7933503

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea (CID 3274900) is 1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea is CC(=NNC(=S)Nc1cccc(C)c1C)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is QMCRJNLQAIXBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3S/c1-11-5-4-6-16(12(11)2)19-17(22)21-20-13(3)14-7-9-15(18)10-8-14/h4-10H,1-3H3,(H2,19,21,22).
What are the key properties of 1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea?
1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 331.87 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 3274900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).