1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-(3-methylphenyl)thiourea

C16H18N4S — CID 5390202

IUPAC1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-(3-methylphenyl)thiourea
SMILESC/C(=N\NC(=S)Nc1cccc(C)c1)c1cccc(N)c1
InChIInChI=1S/C16H18N4S/c1-11-5-3-8-15(9-11)18-16(21)20-19-12(2)13-6-4-7-14(17)10-13/h3-10H,17H2,1-2H3,(H2,18,20,21)/b19-12+
InChIKeyOBRZQRFSJOTHEY-XDHOZWIPSA-N
MW298.42 g/mol
LogP3.29
Rot. Bonds3

About 1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-(3-methylphenyl)thiourea

1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-(3-methylphenyl)thiourea (PubChem CID 5390202) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-(3-methylphenyl)thiourea
PubChem CID5390202
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-(3-methylphenyl)thiourea
SMILESC/C(=N\NC(=S)Nc1cccc(C)c1)c1cccc(N)c1
InChIInChI=1S/C16H18N4S/c1-11-5-3-8-15(9-11)18-16(21)20-19-12(2)13-6-4-7-14(17)10-13/h3-10H,17H2,1-2H3,(H2,18,20,21)/b19-12+
InChIKeyOBRZQRFSJOTHEY-XDHOZWIPSA-N
XLogP3.29
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N,N'-Bis(3-{(1E)-1-[(diaminomethylidene)hydrazinylidene]ethyl}phenyl)thiourea
CID 9573422
4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 801534
4-(Dimethylamino)benzaldehyde N-phenylthiosemicarbazone
CID 6862754
4-Phenyl-5-(3-toluidinomethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 865919
3-Nitrobenzaldehyde N-(3-methylphenyl)thiosemicarbazone
CID 6875570
1-phenyl-3-[(E)-1-phenylhexylideneamino]urea
CID 6373500
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 6904122
N-[3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]acetamide
CID 9646548
1-[(E)-2,3-dihydroinden-1-ylideneamino]-3-(2,5-dimethylphenyl)thiourea
CID 9658712
1-(2,3-dimethylphenyl)-3-[(E)-2-phenylpropylideneamino]thiourea
CID 9663636
3-methyl-N,5-diphenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2924934
5-benzyl-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 969256

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-(3-methylphenyl)thiourea (CID 5390202) is 1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-(3-methylphenyl)thiourea is C/C(=N\NC(=S)Nc1cccc(C)c1)c1cccc(N)c1.
What is the InChIKey of 1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-(3-methylphenyl)thiourea?
The InChIKey is OBRZQRFSJOTHEY-XDHOZWIPSA-N. The full InChI is InChI=1S/C16H18N4S/c1-11-5-3-8-15(9-11)18-16(21)20-19-12(2)13-6-4-7-14(17)10-13/h3-10H,17H2,1-2H3,(H2,18,20,21)/b19-12+.
What are the key properties of 1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-(3-methylphenyl)thiourea?
1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-(3-methylphenyl)thiourea has a molecular weight of 298.42 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 5390202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).