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

C17H19N3S — CID 3919934

IUPAC1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
SMILESCC(=NNC(=S)Nc1cccc(C)c1C)c1ccccc1
InChIInChI=1S/C17H19N3S/c1-12-8-7-11-16(13(12)2)18-17(21)20-19-14(3)15-9-5-4-6-10-15/h4-11H,1-3H3,(H2,18,20,21)
InChIKeyMIHUMQJXYTUNCQ-UHFFFAOYSA-N
MW297.43 g/mol
LogP4.01
Rot. Bonds3

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

1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea (PubChem CID 3919934) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
PubChem CID3919934
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
SMILESCC(=NNC(=S)Nc1cccc(C)c1C)c1ccccc1
InChIInChI=1S/C17H19N3S/c1-12-8-7-11-16(13(12)2)18-17(21)20-19-14(3)15-9-5-4-6-10-15/h4-11H,1-3H3,(H2,18,20,21)
InChIKeyMIHUMQJXYTUNCQ-UHFFFAOYSA-N
XLogP4.01
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.01
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-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 3274900
1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea
CID 7942915
1-(2,4-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
CID 3666983
1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 3386782
1-(2-methylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 7933503
1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea
CID 18206200
1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5038746
1-chloro-3-[(E)-1-phenylethylideneamino]thiourea
CID 119086903
1-(2-methoxyphenyl)-3-[1-(4-phenylphenyl)ethylideneamino]thiourea
CID 4083793
1-benzyl-3-(2,3-dimethylphenyl)thiourea
CID 799294
1-[(Z)-1-(3-aminophenyl)ethylideneamino]-3-(2-fluorophenyl)thiourea
CID 7933653
1-(2-methylphenyl)-3-[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
CID 135770238

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea (CID 3919934) is 1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea is CC(=NNC(=S)Nc1cccc(C)c1C)c1ccccc1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea?
The InChIKey is MIHUMQJXYTUNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-12-8-7-11-16(13(12)2)18-17(21)20-19-14(3)15-9-5-4-6-10-15/h4-11H,1-3H3,(H2,18,20,21).
What are the key properties of 1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea?
1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea has a molecular weight of 297.43 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea is sourced from PubChem (CID 3919934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).