1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea

C16H17N3O2S — CID 135410378

IUPAC1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C/c2ccccc2O)cc1
InChIInChI=1S/C16H17N3O2S/c1-21-14-8-6-12(7-9-14)10-17-16(22)19-18-11-13-4-2-3-5-15(13)20/h2-9,11,20H,10H2,1H3,(H2,17,19,22)/b18-11+
InChIKeyGGZBNCOAZJZSAS-WOJGMQOQSA-N
MW315.40 g/mol
LogP2.40
Rot. Bonds5

About 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea

1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 135410378) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID135410378
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C/c2ccccc2O)cc1
InChIInChI=1S/C16H17N3O2S/c1-21-14-8-6-12(7-9-14)10-17-16(22)19-18-11-13-4-2-3-5-15(13)20/h2-9,11,20H,10H2,1H3,(H2,17,19,22)/b18-11+
InChIKeyGGZBNCOAZJZSAS-WOJGMQOQSA-N
XLogP2.40
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 938399
4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
N1-Phenethyl-2-(2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472960
4-benzyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 699554
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 9584576
1-(3,4-Dimethoxybenzylidene)-4-(4-methoxybenzyl)thiosemicarbazide
CID 6882075
1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6875388
4-((E)-((E)-3-(2-methoxyphenyl)allylidene)amino)-5-(p-tolyl)-4H-1,2,4-triazole-3-thiol
CID 1566019
5-(4-methoxyphenyl)-4-{[3-(2-methoxyphenyl)-2-propen-1-ylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 1581301
1-[1-(4-Methoxyphenyl)ethylideneamino]-3-phenethyl-thiourea
CID 6247270
4-[(E)-3-(2-Methoxy-phenyl)-prop-2-en-(E)-ylideneamino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6884425
(2E)-2-(4-hydroxy-3-methoxybenzylidene)-N-(4-methoxybenzyl)hydrazinecarbothioamide
CID 135517041

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea (CID 135410378) is 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)N/N=C/c2ccccc2O)cc1.
What is the InChIKey of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is GGZBNCOAZJZSAS-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-21-14-8-6-12(7-9-14)10-17-16(22)19-18-11-13-4-2-3-5-15(13)20/h2-9,11,20H,10H2,1H3,(H2,17,19,22)/b18-11+.
What are the key properties of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 315.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 135410378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).