2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide

C16H16ClN3O2S2 — CID 17168969

IUPAC2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide
SMILESCCc1c(C)sc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1C(N)=O
InChIInChI=1S/C16H16ClN3O2S2/c1-3-11-8(2)24-15(12(11)13(18)21)20-16(23)19-14(22)9-4-6-10(17)7-5-9/h4-7H,3H2,1-2H3,(H2,18,21)(H2,19,20,22,23)
InChIKeyMIERMBQDBLFAFW-UHFFFAOYSA-N
MW381.91 g/mol
LogP3.50
Rot. Bonds4

About 2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide

2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide (PubChem CID 17168969) has the molecular formula C16H16ClN3O2S2 and a molecular weight of 381.91 g/mol. Its IUPAC name is 2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide
PubChem CID17168969
Molecular FormulaC16H16ClN3O2S2
Molecular Weight381.91 g/mol
Exact Mass381.04
IUPAC Name2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide
SMILESCCc1c(C)sc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1C(N)=O
InChIInChI=1S/C16H16ClN3O2S2/c1-3-11-8(2)24-15(12(11)13(18)21)20-16(23)19-14(22)9-4-6-10(17)7-5-9/h4-7H,3H2,1-2H3,(H2,18,21)(H2,19,20,22,23)
InChIKeyMIERMBQDBLFAFW-UHFFFAOYSA-N
XLogP3.50
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate
CID 17178663
1-N,4-N-bis(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)benzene-1,4-dicarboxamide
CID 3575474
4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxamide
CID 771120
4-ethyl-2-[[4-(2-methoxyethoxy)benzoyl]amino]-5-methylthiophene-3-carboxamide
CID 17168933
2-[(4-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4936611
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 17195694
4-ethyl-5-methyl-2-[[4-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide
CID 17168908
(6R)-2-[(4-chlorobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40571708
4-ethyl-2-[(4-hexoxybenzoyl)amino]-5-methylthiophene-3-carboxamide
CID 17168892
4-chloro-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)benzamide
CID 3294417
methyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate
CID 28638080
2-[(2,5-difluorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 4766562

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide?
The IUPAC name of 2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide (CID 17168969) is 2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide?
The canonical SMILES for 2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide is CCc1c(C)sc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1C(N)=O.
What is the InChIKey of 2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide?
The InChIKey is MIERMBQDBLFAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S2/c1-3-11-8(2)24-15(12(11)13(18)21)20-16(23)19-14(22)9-4-6-10(17)7-5-9/h4-7H,3H2,1-2H3,(H2,18,21)(H2,19,20,22,23).
What are the key properties of 2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide?
2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide has a molecular weight of 381.91 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide is sourced from PubChem (CID 17168969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).