1-[(4-carbamothioylphenyl)methyl]-3-(2-chlorophenyl)urea

C15H14ClN3OS — CID 62311627

IUPAC1-[(4-carbamothioylphenyl)methyl]-3-(2-chlorophenyl)urea
SMILESNC(=S)c1ccc(CNC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C15H14ClN3OS/c16-12-3-1-2-4-13(12)19-15(20)18-9-10-5-7-11(8-6-10)14(17)21/h1-8H,9H2,(H2,17,21)(H2,18,19,20)
InChIKeyMZLXCNMJPMFLEJ-UHFFFAOYSA-N
MW319.82 g/mol
LogP3.30
Rot. Bonds4

About 1-[(4-carbamothioylphenyl)methyl]-3-(2-chlorophenyl)urea

1-[(4-carbamothioylphenyl)methyl]-3-(2-chlorophenyl)urea (PubChem CID 62311627) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 1-[(4-carbamothioylphenyl)methyl]-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-[(4-carbamothioylphenyl)methyl]-3-(2-chlorophenyl)urea
PubChem CID62311627
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name1-[(4-carbamothioylphenyl)methyl]-3-(2-chlorophenyl)urea
SMILESNC(=S)c1ccc(CNC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C15H14ClN3OS/c16-12-3-1-2-4-13(12)19-15(20)18-9-10-5-7-11(8-6-10)14(17)21/h1-8H,9H2,(H2,17,21)(H2,18,19,20)
InChIKeyMZLXCNMJPMFLEJ-UHFFFAOYSA-N
XLogP3.30
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.30
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

2-(4-carbamothioylphenyl)-N-(2-chlorophenyl)acetamide
CID 63590322
1-[(2-aminophenyl)methyl]-3-(2-chlorophenyl)urea
CID 5122456
2-(4-carbamothioylphenoxy)-N-(2-chlorophenyl)acetamide
CID 28547111
1-carbamothioyl-3-(2-chlorophenyl)urea
CID 134087665
N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide
CID 62311218
1-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)urea
CID 51168557
N-[(4-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309826
1-(2-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 2444446
2-(4-carbamothioylphenyl)-N-(3-chloro-2-methylphenyl)acetamide
CID 63589257
4-[(phenylcarbamoylamino)methyl]benzamide
CID 47118035
1-[(4-chlorophenyl)methyl]-3-(2-cyanophenyl)urea
CID 108899194
N-[(4-carbamothioylphenyl)methyl]-3-chloro-4-hydroxybenzamide
CID 62309633

Frequently Asked Questions

What is the IUPAC name of 1-[(4-carbamothioylphenyl)methyl]-3-(2-chlorophenyl)urea?
The IUPAC name of 1-[(4-carbamothioylphenyl)methyl]-3-(2-chlorophenyl)urea (CID 62311627) is 1-[(4-carbamothioylphenyl)methyl]-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-[(4-carbamothioylphenyl)methyl]-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-[(4-carbamothioylphenyl)methyl]-3-(2-chlorophenyl)urea is NC(=S)c1ccc(CNC(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of 1-[(4-carbamothioylphenyl)methyl]-3-(2-chlorophenyl)urea?
The InChIKey is MZLXCNMJPMFLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c16-12-3-1-2-4-13(12)19-15(20)18-9-10-5-7-11(8-6-10)14(17)21/h1-8H,9H2,(H2,17,21)(H2,18,19,20).
What are the key properties of 1-[(4-carbamothioylphenyl)methyl]-3-(2-chlorophenyl)urea?
1-[(4-carbamothioylphenyl)methyl]-3-(2-chlorophenyl)urea has a molecular weight of 319.82 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-carbamothioylphenyl)methyl]-3-(2-chlorophenyl)urea is sourced from PubChem (CID 62311627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).