ethyl 4,5-dimethyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate

C16H18N2O2S2 — CID 809896

IUPACethyl 4,5-dimethyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccccc2)sc(C)c1C
InChIInChI=1S/C16H18N2O2S2/c1-4-20-15(19)13-10(2)11(3)22-14(13)18-16(21)17-12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H2,17,18,21)
InChIKeyJMHSNITUKIQCAQ-UHFFFAOYSA-N
MW334.47 g/mol
LogP4.35
Rot. Bonds4

About ethyl 4,5-dimethyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 809896) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID809896
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Nameethyl 4,5-dimethyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccccc2)sc(C)c1C
InChIInChI=1S/C16H18N2O2S2/c1-4-20-15(19)13-10(2)11(3)22-14(13)18-16(21)17-12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H2,17,18,21)
InChIKeyJMHSNITUKIQCAQ-UHFFFAOYSA-N
XLogP4.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 54.35
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
Ethyl 2-amino-4-[4-(dimethylamino)phenyl]thiophene-3-carboxylate
CID 60965486
6-methyl-2-[[(4-methylanilino)-oxomethyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
CID 2810963
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
Ethyl 3-methyl-5-[(phenylcarbamoyl)amino]thiophene-2-carboxylate
CID 2359669
methyl 2-(acetylamino)-4-methyl-5-(N-phenylcarbamoyl)thiophene-3-carboxylate
CID 846267
Methyl 3-{[(3,4-dimethylphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 24818731
Methyl 3-{[(2,3-dimethylphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 24818733
Methyl 3-{[(4-methylphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 24818738

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate (CID 809896) is ethyl 4,5-dimethyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is JMHSNITUKIQCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-4-20-15(19)13-10(2)11(3)22-14(13)18-16(21)17-12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H2,17,18,21).
What are the key properties of ethyl 4,5-dimethyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 334.47 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 809896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).