1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea

C22H21N3S — CID 7942915

IUPAC1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NN=C(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C22H21N3S/c1-16-10-9-15-20(17(16)2)23-22(26)25-24-21(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-15H,1-2H3,(H2,23,25,26)
InChIKeyVVSXOFHXDXXLMR-UHFFFAOYSA-N
MW359.50 g/mol
LogP5.04
Rot. Bonds4

About 1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea

1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea (PubChem CID 7942915) has the molecular formula C22H21N3S and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea
PubChem CID7942915
Molecular FormulaC22H21N3S
Molecular Weight359.50 g/mol
Exact Mass359.15
IUPAC Name1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NN=C(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C22H21N3S/c1-16-10-9-15-20(17(16)2)23-22(26)25-24-21(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-15H,1-2H3,(H2,23,25,26)
InChIKeyVVSXOFHXDXXLMR-UHFFFAOYSA-N
XLogP5.04
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.50
LogP ≤ 55.04
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-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea
CID 18206200
1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 3274900
1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5038746
1-benzyl-3-(2,3-dimethylphenyl)thiourea
CID 799294
1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 3386782
N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,3-dimethylaniline;hydrochloride
CID 146061297
1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5015170
1-(2,3-dimethylphenyl)-3-ethylthiourea
CID 4930198
1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 4236190
1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6902328
1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 3966220

Frequently Asked Questions

What is the IUPAC name of 1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea (CID 7942915) is 1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea is Cc1cccc(NC(=S)NN=C(c2ccccc2)c2ccccc2)c1C.
What is the InChIKey of 1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is VVSXOFHXDXXLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3S/c1-16-10-9-15-20(17(16)2)23-22(26)25-24-21(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-15H,1-2H3,(H2,23,25,26).
What are the key properties of 1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea?
1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 359.50 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 7942915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).