3-[4-chloro-2-(phenylcarbamothioyl)phenyl]-1,1-dimethylurea

C16H16ClN3OS — CID 10544659

IUPAC3-[4-chloro-2-(phenylcarbamothioyl)phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(Cl)cc1C(=S)Nc1ccccc1
InChIInChI=1S/C16H16ClN3OS/c1-20(2)16(21)19-14-9-8-11(17)10-13(14)15(22)18-12-6-4-3-5-7-12/h3-10H,1-2H3,(H,18,22)(H,19,21)
InChIKeyUVUYUXSQNYQARL-UHFFFAOYSA-N
MW333.84 g/mol
LogP4.22
Rot. Bonds3

About 3-[4-chloro-2-(phenylcarbamothioyl)phenyl]-1,1-dimethylurea

3-[4-chloro-2-(phenylcarbamothioyl)phenyl]-1,1-dimethylurea (PubChem CID 10544659) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-[4-chloro-2-(phenylcarbamothioyl)phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-chloro-2-(phenylcarbamothioyl)phenyl]-1,1-dimethylurea
PubChem CID10544659
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name3-[4-chloro-2-(phenylcarbamothioyl)phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(Cl)cc1C(=S)Nc1ccccc1
InChIInChI=1S/C16H16ClN3OS/c1-20(2)16(21)19-14-9-8-11(17)10-13(14)15(22)18-12-6-4-3-5-7-12/h3-10H,1-2H3,(H,18,22)(H,19,21)
InChIKeyUVUYUXSQNYQARL-UHFFFAOYSA-N
XLogP4.22
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-methylphenyl)-1,1-dimethylurea
CID 551912
3-(5-chloro-2-fluorophenyl)-1,1-dimethylurea
CID 112684763
1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea
CID 4120115
1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea
CID 100639453
5-chloro-2-(methylcarbamothioylamino)benzoic acid
CID 91687135
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
N,N-dimethyl-2-(phenylcarbamothioylamino)benzamide
CID 4942406
5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61197584
5-chloro-2-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61202525
5-chloro-2-[[cyclohexyl(methyl)carbamoyl]amino]benzoic acid
CID 61189598
2-[(2-aminophenyl)carbamoylamino]-5-chlorobenzoic acid
CID 61404300
N-(2-benzoyl-4-chlorophenyl)-4-(dimethylamino)benzamide
CID 3539532

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(phenylcarbamothioyl)phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-chloro-2-(phenylcarbamothioyl)phenyl]-1,1-dimethylurea (CID 10544659) is 3-[4-chloro-2-(phenylcarbamothioyl)phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-chloro-2-(phenylcarbamothioyl)phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-chloro-2-(phenylcarbamothioyl)phenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1ccc(Cl)cc1C(=S)Nc1ccccc1.
What is the InChIKey of 3-[4-chloro-2-(phenylcarbamothioyl)phenyl]-1,1-dimethylurea?
The InChIKey is UVUYUXSQNYQARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-20(2)16(21)19-14-9-8-11(17)10-13(14)15(22)18-12-6-4-3-5-7-12/h3-10H,1-2H3,(H,18,22)(H,19,21).
What are the key properties of 3-[4-chloro-2-(phenylcarbamothioyl)phenyl]-1,1-dimethylurea?
3-[4-chloro-2-(phenylcarbamothioyl)phenyl]-1,1-dimethylurea has a molecular weight of 333.84 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(phenylcarbamothioyl)phenyl]-1,1-dimethylurea is sourced from PubChem (CID 10544659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).