ethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate

C16H17ClN2O2S2 — CID 2799317

IUPACethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2O2S2/c1-3-12-9-13(15(20)21-4-2)14(23-12)19-16(22)18-11-7-5-6-10(17)8-11/h5-9H,3-4H2,1-2H3,(H2,18,19,22)
InChIKeyXVFWCJNOLDVSFC-UHFFFAOYSA-N
MW368.91 g/mol
LogP4.95
Rot. Bonds5

About ethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate

ethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate (PubChem CID 2799317) has the molecular formula C16H17ClN2O2S2 and a molecular weight of 368.91 g/mol. Its IUPAC name is ethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
PubChem CID2799317
Molecular FormulaC16H17ClN2O2S2
Molecular Weight368.91 g/mol
Exact Mass368.04
IUPAC Nameethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2O2S2/c1-3-12-9-13(15(20)21-4-2)14(23-12)19-16(22)18-11-7-5-6-10(17)8-11/h5-9H,3-4H2,1-2H3,(H2,18,19,22)
InChIKeyXVFWCJNOLDVSFC-UHFFFAOYSA-N
XLogP4.95
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 54.95
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

ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate
CID 19678512
methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 17299369
methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19655555
methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate
CID 3296701
ethyl 5-ethyl-2-[(2-phenylsulfanylacetyl)carbamothioylamino]thiophene-3-carboxylate
CID 2195901
ethyl 2-[[2-(2-chlorobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7476981
ethyl 2-[(2,6-difluorobenzoyl)amino]-5-ethylthiophene-3-carboxylate
CID 78779030
ethyl 2-[(2-chlorofuran-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate
CID 106685687
ethyl 4,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 7939432
methyl 2-(2,3-dihydro-1H-inden-5-ylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 19648917
ethyl 5-ethyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 2220326
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate (CID 2799317) is ethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The InChIKey is XVFWCJNOLDVSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S2/c1-3-12-9-13(15(20)21-4-2)14(23-12)19-16(22)18-11-7-5-6-10(17)8-11/h5-9H,3-4H2,1-2H3,(H2,18,19,22).
What are the key properties of ethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate?
ethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate has a molecular weight of 368.91 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 2799317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).