1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)thiourea

C16H17N3OS — CID 135490421

IUPAC1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)thiourea
SMILESC/C(=N\NC(=S)Nc1ccc(C)cc1)c1ccccc1O
InChIInChI=1S/C16H17N3OS/c1-11-7-9-13(10-8-11)17-16(21)19-18-12(2)14-5-3-4-6-15(14)20/h3-10,20H,1-2H3,(H2,17,19,21)/b18-12+
InChIKeyYCGQCCOZQBDGEZ-LDADJPATSA-N
MW299.40 g/mol
LogP3.41
Rot. Bonds3

About 1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)thiourea

1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)thiourea (PubChem CID 135490421) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)thiourea
PubChem CID135490421
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)thiourea
SMILESC/C(=N\NC(=S)Nc1ccc(C)cc1)c1ccccc1O
InChIInChI=1S/C16H17N3OS/c1-11-7-9-13(10-8-11)17-16(21)19-18-12(2)14-5-3-4-6-15(14)20/h3-10,20H,1-2H3,(H2,17,19,21)/b18-12+
InChIKeyYCGQCCOZQBDGEZ-LDADJPATSA-N
XLogP3.41
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

Hydrazinecarbothioamide, 2-((2-hydroxyphenyl)methylene)-N-phenyl-
CID 135434847
1-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(2-methylphenyl)thiourea
CID 135519941
2,4-Dihydro-5-(2-hydroxyphenyl)-4-phenyl-3H-1,2,4-triazole-3-thione
CID 704088
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135676221
1-(4-Fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 838380
4-Hydroxybenzaldehyde N-phenylthiosemicarbazone
CID 135560361
2-Hydroxybenzaldehyde N-(3-chlorophenyl)thiosemicarbazone
CID 135473135
1-[(E)-1-(4-methoxyphenyl)propan-2-ylideneamino]-3-phenylthiourea
CID 5852098
1-[(E)-(6-hydroxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]-3-(4-methylphenyl)thiourea
CID 5876572
3-(2-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 10981956
3-(2-hydroxyphenyl)-N-(2-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 56659718
3-(4-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 56670040

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)thiourea (CID 135490421) is 1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)thiourea is C/C(=N\NC(=S)Nc1ccc(C)cc1)c1ccccc1O.
What is the InChIKey of 1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)thiourea?
The InChIKey is YCGQCCOZQBDGEZ-LDADJPATSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11-7-9-13(10-8-11)17-16(21)19-18-12(2)14-5-3-4-6-15(14)20/h3-10,20H,1-2H3,(H2,17,19,21)/b18-12+.
What are the key properties of 1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)thiourea?
1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)thiourea has a molecular weight of 299.40 g/mol, XLogP of 3.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 135490421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).