methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate

C17H15ClN2O3S — CID 17178527

IUPACmethyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C17H15ClN2O3S/c1-10-3-8-13(9-14(10)18)19-17(24)20-15(21)11-4-6-12(7-5-11)16(22)23-2/h3-9H,1-2H3,(H2,19,20,21,24)
InChIKeyAFSUWQRHRDEJDP-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.56
Rot. Bonds3

About methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate

methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate (PubChem CID 17178527) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
PubChem CID17178527
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Namemethyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C17H15ClN2O3S/c1-10-3-8-13(9-14(10)18)19-17(24)20-15(21)11-4-6-12(7-5-11)16(22)23-2/h3-9H,1-2H3,(H2,19,20,21,24)
InChIKeyAFSUWQRHRDEJDP-UHFFFAOYSA-N
XLogP3.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide
CID 2209632
3,5-dichloro-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 17133786
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918711
4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 2292033
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953049
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
CID 5090006
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide
CID 4598718
methyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate
CID 5046623
methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
CID 918694
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139335

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate (CID 17178527) is methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC(=S)Nc2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate?
The InChIKey is AFSUWQRHRDEJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-10-3-8-13(9-14(10)18)19-17(24)20-15(21)11-4-6-12(7-5-11)16(22)23-2/h3-9H,1-2H3,(H2,19,20,21,24).
What are the key properties of methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate?
methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate has a molecular weight of 362.84 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17178527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).