ethyl 5-methyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate

C15H16N2O2S2 — CID 804838

IUPACethyl 5-methyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=S)Nc1ccccc1
InChIInChI=1S/C15H16N2O2S2/c1-3-19-14(18)12-9-10(2)21-13(12)17-15(20)16-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H2,16,17,20)
InChIKeyATSKIOFXXKMJBH-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.04
Rot. Bonds4

About ethyl 5-methyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate

ethyl 5-methyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 804838) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is ethyl 5-methyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID804838
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Nameethyl 5-methyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=S)Nc1ccccc1
InChIInChI=1S/C15H16N2O2S2/c1-3-19-14(18)12-9-10(2)21-13(12)17-15(20)16-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H2,16,17,20)
InChIKeyATSKIOFXXKMJBH-UHFFFAOYSA-N
XLogP4.04
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.04
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-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 698230
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester
CID 988666
Methyl 5-tert-butyl-3-(3-phenylureido)thiophene-2-carboxylate
CID 4163701
Thiophene-3-carboxylic acid, 2-(((ethylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 2375612
Thiophene-3-carboxylic acid, 2-(((methylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 3076847
4,5-Dimethyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester
CID 809896
Ethyl 3-methyl-5-[(phenylcarbamoyl)amino]thiophene-2-carboxylate
CID 2359669
methyl 2-(acetylamino)-4-methyl-5-(N-phenylcarbamoyl)thiophene-3-carboxylate
CID 846267
3-[[(3-Acetylanilino)-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester
CID 970042
Methyl 3-{[(4-fluoroanilino)carbonyl]amino}-2-thiophenecarboxylate
CID 11837143
Methyl 3-{[(3,4-dimethylphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 24818731
Methyl 3-{[(2,3-dimethylphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 24818733

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate (CID 804838) is ethyl 5-methyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1NC(=S)Nc1ccccc1.
What is the InChIKey of ethyl 5-methyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is ATSKIOFXXKMJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c1-3-19-14(18)12-9-10(2)21-13(12)17-15(20)16-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H2,16,17,20).
What are the key properties of ethyl 5-methyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate?
ethyl 5-methyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 804838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).