N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]furan-2-carboxamide

C13H11N3O2S2 — CID 2235821

IUPACN-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]furan-2-carboxamide
SMILESCc1sc(NC(=S)NC(=O)c2ccco2)c(C#N)c1C
InChIInChI=1S/C13H11N3O2S2/c1-7-8(2)20-12(9(7)6-14)16-13(19)15-11(17)10-4-3-5-18-10/h3-5H,1-2H3,(H2,15,16,17,19)
InChIKeyFUVUAEDFEBCWKT-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.96
Rot. Bonds2

About N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]furan-2-carboxamide

N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]furan-2-carboxamide (PubChem CID 2235821) has the molecular formula C13H11N3O2S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]furan-2-carboxamide
PubChem CID2235821
Molecular FormulaC13H11N3O2S2
Molecular Weight305.38 g/mol
Exact Mass305.03
IUPAC NameN-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]furan-2-carboxamide
SMILESCc1sc(NC(=S)NC(=O)c2ccco2)c(C#N)c1C
InChIInChI=1S/C13H11N3O2S2/c1-7-8(2)20-12(9(7)6-14)16-13(19)15-11(17)10-4-3-5-18-10/h3-5H,1-2H3,(H2,15,16,17,19)
InChIKeyFUVUAEDFEBCWKT-UHFFFAOYSA-N
XLogP2.96
TPSA78.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)furan-2-carboxamide
CID 902868
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)furan-2-carboxamide
CID 673534
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thien-2-yl)-2-furamide
CID 793579
Cbr-5884
CID 4674993
N-(3-cyano-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)furan-2-carboxamide
CID 661197
N-(4,5-dimethylthiophen-2-yl)furan-2-carboxamide
CID 699928
Methyl 2-(2-furylcarbonylamino)-5-methylthiophene-3-carboxylate
CID 1246438
Methyl 4-cyano-5-(2-furoylamino)-3-methyl-2-thiophenecarboxylate
CID 3150558
N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]furan-2-carboxamide
CID 7520892
Methyl 5-[(dimethylamino)carbonyl]-2-(2-furoylamino)-4-methyl-3-thiophenecarboxylate
CID 903699
N-(3-cyano-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-yl)-2-furamide
CID 651143
5-bromo-N-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)furan-2-carboxamide
CID 658862

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]furan-2-carboxamide (CID 2235821) is N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]furan-2-carboxamide is Cc1sc(NC(=S)NC(=O)c2ccco2)c(C#N)c1C.
What is the InChIKey of N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]furan-2-carboxamide?
The InChIKey is FUVUAEDFEBCWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S2/c1-7-8(2)20-12(9(7)6-14)16-13(19)15-11(17)10-4-3-5-18-10/h3-5H,1-2H3,(H2,15,16,17,19).
What are the key properties of N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]furan-2-carboxamide?
N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]furan-2-carboxamide has a molecular weight of 305.38 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 2235821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).