1-(2-carbamothioyl-3-methylphenyl)-3-(3-chlorophenyl)urea

C15H14ClN3OS — CID 107798926

IUPAC1-(2-carbamothioyl-3-methylphenyl)-3-(3-chlorophenyl)urea
SMILESCc1cccc(NC(=O)Nc2cccc(Cl)c2)c1C(N)=S
InChIInChI=1S/C15H14ClN3OS/c1-9-4-2-7-12(13(9)14(17)21)19-15(20)18-11-6-3-5-10(16)8-11/h2-8H,1H3,(H2,17,21)(H2,18,19,20)
InChIKeyBZELKWXCRMSRKC-UHFFFAOYSA-N
MW319.82 g/mol
LogP3.93
Rot. Bonds3

About 1-(2-carbamothioyl-3-methylphenyl)-3-(3-chlorophenyl)urea

1-(2-carbamothioyl-3-methylphenyl)-3-(3-chlorophenyl)urea (PubChem CID 107798926) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 1-(2-carbamothioyl-3-methylphenyl)-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-(2-carbamothioyl-3-methylphenyl)-3-(3-chlorophenyl)urea
PubChem CID107798926
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name1-(2-carbamothioyl-3-methylphenyl)-3-(3-chlorophenyl)urea
SMILESCc1cccc(NC(=O)Nc2cccc(Cl)c2)c1C(N)=S
InChIInChI=1S/C15H14ClN3OS/c1-9-4-2-7-12(13(9)14(17)21)19-15(20)18-11-6-3-5-10(16)8-11/h2-8H,1H3,(H2,17,21)(H2,18,19,20)
InChIKeyBZELKWXCRMSRKC-UHFFFAOYSA-N
XLogP3.93
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-carbamothioyl-3-methylphenyl)-3-(4-fluorophenyl)urea
CID 107798932
N-(2-carbamothioyl-3-methylphenyl)-5-chloro-2-methylbenzamide
CID 107805746
1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea
CID 82693917
(3-chlorophenyl)urea;1,2-xylene
CID 70502289
1-[2-(aminomethyl)phenyl]-3-(3-chlorophenyl)urea
CID 64896037
1-(2-methylphenyl)-3-[3-[(2-methylphenyl)carbamoylamino]phenyl]urea
CID 1110848
ethyl 2-[(3-chlorophenyl)carbamoylamino]benzoate
CID 707725
1-(3-chlorophenyl)-3-[3-[(3-chlorophenyl)carbamoylamino]-2,4,6-trimethylphenyl]urea
CID 4085959
1-(2-tert-butylphenyl)-3-(3-chlorophenyl)urea
CID 3408863
1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3-chlorophenyl)urea
CID 61122602
N-(2-carbamothioyl-3-methylphenyl)benzamide
CID 107805642
1-(3-chlorophenyl)-3-[2-(hydroxymethyl)phenyl]urea
CID 4169533

Frequently Asked Questions

What is the IUPAC name of 1-(2-carbamothioyl-3-methylphenyl)-3-(3-chlorophenyl)urea?
The IUPAC name of 1-(2-carbamothioyl-3-methylphenyl)-3-(3-chlorophenyl)urea (CID 107798926) is 1-(2-carbamothioyl-3-methylphenyl)-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-(2-carbamothioyl-3-methylphenyl)-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-(2-carbamothioyl-3-methylphenyl)-3-(3-chlorophenyl)urea is Cc1cccc(NC(=O)Nc2cccc(Cl)c2)c1C(N)=S.
What is the InChIKey of 1-(2-carbamothioyl-3-methylphenyl)-3-(3-chlorophenyl)urea?
The InChIKey is BZELKWXCRMSRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c1-9-4-2-7-12(13(9)14(17)21)19-15(20)18-11-6-3-5-10(16)8-11/h2-8H,1H3,(H2,17,21)(H2,18,19,20).
What are the key properties of 1-(2-carbamothioyl-3-methylphenyl)-3-(3-chlorophenyl)urea?
1-(2-carbamothioyl-3-methylphenyl)-3-(3-chlorophenyl)urea has a molecular weight of 319.82 g/mol, XLogP of 3.93, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carbamothioyl-3-methylphenyl)-3-(3-chlorophenyl)urea is sourced from PubChem (CID 107798926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).