ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate

C16H17ClN2O2S2 — CID 2375019

IUPACethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(Cl)cc2)sc(C)c1C
InChIInChI=1S/C16H17ClN2O2S2/c1-4-21-15(20)13-9(2)10(3)23-14(13)19-16(22)18-12-7-5-11(17)6-8-12/h5-8H,4H2,1-3H3,(H2,18,19,22)
InChIKeyHIIIFEYSGNFUPQ-UHFFFAOYSA-N
MW368.91 g/mol
LogP5.00
Rot. Bonds4

About ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2375019) has the molecular formula C16H17ClN2O2S2 and a molecular weight of 368.91 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2375019
Molecular FormulaC16H17ClN2O2S2
Molecular Weight368.91 g/mol
Exact Mass368.04
IUPAC Nameethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(Cl)cc2)sc(C)c1C
InChIInChI=1S/C16H17ClN2O2S2/c1-4-21-15(20)13-9(2)10(3)23-14(13)19-16(22)18-12-7-5-11(17)6-8-12/h5-8H,4H2,1-3H3,(H2,18,19,22)
InChIKeyHIIIFEYSGNFUPQ-UHFFFAOYSA-N
XLogP5.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.91
LogP ≤ 55.00
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

Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester
CID 988666
5-tert-Butyl-3-[3-(4-chloro-phenyl)-ureido]-thiophene-2-carboxylic acid methyl ester
CID 2807754
4,5-Dimethyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester
CID 809896
Ethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2-carboxylate
CID 800941
Methyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate
CID 1071067
Diethyl 5-({[(3-chlorobenzoyl)amino]carbonothioyl}amino)-3-methyl-2,4-thiophenedicarboxylate
CID 1851375
Ethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5258457
Methyl 3-[5-[(4-chlorophenyl)carbamoylamino]thiophen-2-yl]benzoate
CID 155436652
N-(3-(Ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta(b)thiophen-2-yl)-N'-phenylcarbamimidothioic acid
CID 812440
4H-Cyclohepta(b)thiophene-3-carboxylic acid, 5,6,7,8-tetrahydro-2-(((methylamino)thioxomethyl)amino)-, ethyl ester
CID 1368296
Ethyl 5-methyl-2-[(phenylcarbamothioyl)amino]thiophene-3-carboxylate
CID 804838
Methyl 3-{[(4-chlorobenzyl)carbamothioyl]amino}thiophene-2-carboxylate
CID 970298

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate (CID 2375019) is ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccc(Cl)cc2)sc(C)c1C.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is HIIIFEYSGNFUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S2/c1-4-21-15(20)13-9(2)10(3)23-14(13)19-16(22)18-12-7-5-11(17)6-8-12/h5-8H,4H2,1-3H3,(H2,18,19,22).
What are the key properties of ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 368.91 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2375019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).