methyl 2-(4-carbamothioyl-2-chloroanilino)acetate

C10H11ClN2O2S — CID 63087948

IUPACmethyl 2-(4-carbamothioyl-2-chloroanilino)acetate
SMILESCOC(=O)CNc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C10H11ClN2O2S/c1-15-9(14)5-13-8-3-2-6(10(12)16)4-7(8)11/h2-4,13H,5H2,1H3,(H2,12,16)
InChIKeyUTBYJQCLCMTFFK-UHFFFAOYSA-N
MW258.73 g/mol
LogP1.56
Rot. Bonds4

About methyl 2-(4-carbamothioyl-2-chloroanilino)acetate

methyl 2-(4-carbamothioyl-2-chloroanilino)acetate (PubChem CID 63087948) has the molecular formula C10H11ClN2O2S and a molecular weight of 258.73 g/mol. Its IUPAC name is methyl 2-(4-carbamothioyl-2-chloroanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-carbamothioyl-2-chloroanilino)acetate
PubChem CID63087948
Molecular FormulaC10H11ClN2O2S
Molecular Weight258.73 g/mol
Exact Mass258.02
IUPAC Namemethyl 2-(4-carbamothioyl-2-chloroanilino)acetate
SMILESCOC(=O)CNc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C10H11ClN2O2S/c1-15-9(14)5-13-8-3-2-6(10(12)16)4-7(8)11/h2-4,13H,5H2,1H3,(H2,12,16)
InChIKeyUTBYJQCLCMTFFK-UHFFFAOYSA-N
XLogP1.56
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 51.56
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

3-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278
methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate
CID 61389131
4-(butylamino)-3-chlorobenzenecarbothioamide
CID 63088934
(4-carbamothioyl-2-chlorophenyl)urea
CID 107808654
N-(4-carbamothioyl-2-chlorophenyl)-4-methoxybenzamide
CID 107808544
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 106261370
ethyl 2-(2-bromo-4-carbamothioylanilino)acetate
CID 82805016
3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide
CID 107808760
4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide
CID 55182191
3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide
CID 63088439
N-(4-carbamothioyl-2-chlorophenyl)-4-ethylbenzamide
CID 107808338
N-(4-carbamothioyl-2-chlorophenyl)-4-methylpentanamide
CID 114003499

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-carbamothioyl-2-chloroanilino)acetate?
The IUPAC name of methyl 2-(4-carbamothioyl-2-chloroanilino)acetate (CID 63087948) is methyl 2-(4-carbamothioyl-2-chloroanilino)acetate.
What is the SMILES notation for methyl 2-(4-carbamothioyl-2-chloroanilino)acetate?
The canonical SMILES for methyl 2-(4-carbamothioyl-2-chloroanilino)acetate is COC(=O)CNc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of methyl 2-(4-carbamothioyl-2-chloroanilino)acetate?
The InChIKey is UTBYJQCLCMTFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2S/c1-15-9(14)5-13-8-3-2-6(10(12)16)4-7(8)11/h2-4,13H,5H2,1H3,(H2,12,16).
What are the key properties of methyl 2-(4-carbamothioyl-2-chloroanilino)acetate?
methyl 2-(4-carbamothioyl-2-chloroanilino)acetate has a molecular weight of 258.73 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-carbamothioyl-2-chloroanilino)acetate is sourced from PubChem (CID 63087948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).