methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate

C13H17ClN2O2S — CID 63087641

IUPACmethyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate
SMILESCOC(=O)CCCN(C)c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C13H17ClN2O2S/c1-16(7-3-4-12(17)18-2)11-6-5-9(13(15)19)8-10(11)14/h5-6,8H,3-4,7H2,1-2H3,(H2,15,19)
InChIKeyFSHHXEOQJYCFMR-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.36
Rot. Bonds6

About methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate

methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate (PubChem CID 63087641) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate
PubChem CID63087641
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Namemethyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate
SMILESCOC(=O)CCCN(C)c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C13H17ClN2O2S/c1-16(7-3-4-12(17)18-2)11-6-5-9(13(15)19)8-10(11)14/h5-6,8H,3-4,7H2,1-2H3,(H2,15,19)
InChIKeyFSHHXEOQJYCFMR-UHFFFAOYSA-N
XLogP2.36
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate
CID 82804934
3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide
CID 63694049
methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate
CID 63087138
3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81055954
methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate
CID 55182527
methyl 2-(4-carbamothioyl-2-chloroanilino)acetate
CID 63087948
methyl 4-(5-chloro-2-fluoro-N-methylanilino)butanoate
CID 115233388
methyl 2-(4-carbamothioyl-2-chlorophenoxy)acetate
CID 61389131
methyl 3-(2-carbamothioyl-4-fluoro-N-methylanilino)propanoate
CID 63672514
methyl 4-(2-chloro-5-cyano-N-methylanilino)butanoate
CID 69104022
methyl 3-(2-carbamothioyl-N,5-dimethylanilino)propanoate
CID 62302439
methyl 4-[(4-chloro-3-methylbenzoyl)-methylamino]butanoate
CID 112699203

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate?
The IUPAC name of methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate (CID 63087641) is methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate.
What is the SMILES notation for methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate?
The canonical SMILES for methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate is COC(=O)CCCN(C)c1ccc(C(N)=S)cc1Cl.
What is the InChIKey of methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate?
The InChIKey is FSHHXEOQJYCFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-16(7-3-4-12(17)18-2)11-6-5-9(13(15)19)8-10(11)14/h5-6,8H,3-4,7H2,1-2H3,(H2,15,19).
What are the key properties of methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate?
methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate has a molecular weight of 300.81 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate is sourced from PubChem (CID 63087641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).