1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea

C15H14ClN3OS2 — CID 8638013

IUPAC1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea
SMILESCSc1ccc(C(=O)NNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H14ClN3OS2/c1-22-13-7-5-10(6-8-13)14(20)18-19-15(21)17-12-4-2-3-11(16)9-12/h2-9H,1H3,(H,18,20)(H2,17,19,21)
InChIKeyIBRILYLKXCFFCS-UHFFFAOYSA-N
MW351.88 g/mol
LogP3.69
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea

1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea (PubChem CID 8638013) has the molecular formula C15H14ClN3OS2 and a molecular weight of 351.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea
PubChem CID8638013
Molecular FormulaC15H14ClN3OS2
Molecular Weight351.88 g/mol
Exact Mass351.03
IUPAC Name1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea
SMILESCSc1ccc(C(=O)NNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H14ClN3OS2/c1-22-13-7-5-10(6-8-13)14(20)18-19-15(21)17-12-4-2-3-11(16)9-12/h2-9H,1H3,(H,18,20)(H2,17,19,21)
InChIKeyIBRILYLKXCFFCS-UHFFFAOYSA-N
XLogP3.69
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea
CID 9088059
1-(3-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 155517349
4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
1-(3-chlorophenyl)-3-[(3-ethoxy-4-propoxybenzoyl)amino]thiourea
CID 9480076
2-chloro-N-(3-chlorophenyl)-5-methylsulfanylbenzamide
CID 24638890
N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 883458
1-[(2-acetylpyridine-3-carbonyl)amino]-3-(3-chlorophenyl)thiourea
CID 161440441
3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 11842641
3-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 43238382
N-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide
CID 43948666
1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
CID 9376944
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea (CID 8638013) is 1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea is CSc1ccc(C(=O)NNC(=S)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea?
The InChIKey is IBRILYLKXCFFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS2/c1-22-13-7-5-10(6-8-13)14(20)18-19-15(21)17-12-4-2-3-11(16)9-12/h2-9H,1H3,(H,18,20)(H2,17,19,21).
What are the key properties of 1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea?
1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea has a molecular weight of 351.88 g/mol, XLogP of 3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea is sourced from PubChem (CID 8638013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).