methyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate

C14H19ClN2O3S — CID 115534776

IUPACmethyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate
SMILESCOCCN(CCC(=O)OC)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3S/c1-19-8-7-17(6-5-13(18)20-2)10-3-4-11(14(16)21)12(15)9-10/h3-4,9H,5-8H2,1-2H3,(H2,16,21)
InChIKeyBSGCFGLFNYXSLP-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.99
Rot. Bonds8

About methyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate

methyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate (PubChem CID 115534776) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is methyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate
PubChem CID115534776
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Namemethyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate
SMILESCOCCN(CCC(=O)OC)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3S/c1-19-8-7-17(6-5-13(18)20-2)10-3-4-11(14(16)21)12(15)9-10/h3-4,9H,5-8H2,1-2H3,(H2,16,21)
InChIKeyBSGCFGLFNYXSLP-UHFFFAOYSA-N
XLogP1.99
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 62956800
methyl 3-[4-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate
CID 114891984
4-[bis(2-methoxyethyl)amino]-2-chloro-N'-hydroxybenzenecarboximidamide
CID 76981602
2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide
CID 55142433
2-chloro-4-(dibutylamino)benzenecarbothioamide
CID 63518017
methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 101485319
methyl 3-[3-bromo-2-carbamothioyl-N-(2-methoxyethyl)anilino]propanoate
CID 114882615
methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate
CID 55182527
2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide
CID 62947297
2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide
CID 62948300
methyl 3-[(3-carbamoyl-2-pyridinyl)-(2-methoxyethyl)amino]propanoate
CID 115538155
1-[2-amino-4-[bis(2-methoxyethyl)amino]phenyl]ethanone
CID 104528435

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate?
The IUPAC name of methyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate (CID 115534776) is methyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate.
What is the SMILES notation for methyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate?
The canonical SMILES for methyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate is COCCN(CCC(=O)OC)c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of methyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate?
The InChIKey is BSGCFGLFNYXSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-19-8-7-17(6-5-13(18)20-2)10-3-4-11(14(16)21)12(15)9-10/h3-4,9H,5-8H2,1-2H3,(H2,16,21).
What are the key properties of methyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate?
methyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate has a molecular weight of 330.84 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate is sourced from PubChem (CID 115534776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).