1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea

C15H14ClN3S — CID 75087498

IUPAC1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea
SMILESCc1ccc(C=NNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H14ClN3S/c1-11-5-7-12(8-6-11)10-17-19-15(20)18-14-4-2-3-13(16)9-14/h2-10H,1H3,(H2,18,19,20)
InChIKeyXXWDLKQRCIPESI-UHFFFAOYSA-N
MW303.82 g/mol
LogP3.97
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea

1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea (PubChem CID 75087498) has the molecular formula C15H14ClN3S and a molecular weight of 303.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea
PubChem CID75087498
Molecular FormulaC15H14ClN3S
Molecular Weight303.82 g/mol
Exact Mass303.06
IUPAC Name1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea
SMILESCc1ccc(C=NNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H14ClN3S/c1-11-5-7-12(8-6-11)10-17-19-15(20)18-14-4-2-3-13(16)9-14/h2-10H,1H3,(H2,18,19,20)
InChIKeyXXWDLKQRCIPESI-UHFFFAOYSA-N
XLogP3.97
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 53.97
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-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea
CID 3813844
1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 75087460
N-(3-chlorophenyl)-N'-[(4-methylphenyl)methylideneamino]propanediamide
CID 689612
1-[(3-bromophenyl)methylideneamino]-3-(3-chlorophenyl)thiourea
CID 75087413
1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 3375542
1-(3-chlorophenyl)-3-[(Z)-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 6257411
1-[(Z)-(3-chlorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7965995
1-(3-chlorophenyl)-3-[(2,4-dichlorophenyl)methylideneamino]thiourea
CID 3851146
1-[(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 916423
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031
[4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 45054925
1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
CID 11371268

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea (CID 75087498) is 1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea is Cc1ccc(C=NNC(=S)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea?
The InChIKey is XXWDLKQRCIPESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3S/c1-11-5-7-12(8-6-11)10-17-19-15(20)18-14-4-2-3-13(16)9-14/h2-10H,1H3,(H2,18,19,20).
What are the key properties of 1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea?
1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea has a molecular weight of 303.82 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 75087498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).