1-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea

C16H18N4OS — CID 162665226

IUPAC1-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C(\C)c2ccccc2N)cc1
InChIInChI=1S/C16H18N4OS/c1-11(14-5-3-4-6-15(14)17)19-20-16(22)18-12-7-9-13(21-2)10-8-12/h3-10H,17H2,1-2H3,(H2,18,20,22)/b19-11+
InChIKeyAHOUMNYBSSYWRI-YBFXNURJSA-N
MW314.41 g/mol
LogP2.99
Rot. Bonds4

About 1-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea

1-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea (PubChem CID 162665226) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea
PubChem CID162665226
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name1-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C(\C)c2ccccc2N)cc1
InChIInChI=1S/C16H18N4OS/c1-11(14-5-3-4-6-15(14)17)19-20-16(22)18-12-7-9-13(21-2)10-8-12/h3-10H,17H2,1-2H3,(H2,18,20,22)/b19-11+
InChIKeyAHOUMNYBSSYWRI-YBFXNURJSA-N
XLogP2.99
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135983097
1-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)thiourea
CID 6132692
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(2-methoxyphenyl)ethylideneamino]thiourea
CID 9216367
N'-[1-(2-hydroxyphenyl)ethylideneamino]-N-(4-methoxyphenyl)oxamide
CID 3527401
1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea
CID 3710651
1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 46234871
1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea
CID 3327700
1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea
CID 4848252
methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate
CID 6832033
1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 54406918
1-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 6014572
1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)thiourea
CID 7934012

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea (CID 162665226) is 1-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N/N=C(\C)c2ccccc2N)cc1.
What is the InChIKey of 1-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is AHOUMNYBSSYWRI-YBFXNURJSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-11(14-5-3-4-6-15(14)17)19-20-16(22)18-12-7-9-13(21-2)10-8-12/h3-10H,17H2,1-2H3,(H2,18,20,22)/b19-11+.
What are the key properties of 1-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea?
1-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 314.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 162665226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).