3-chloro-N-(furan-2-ylmethylcarbamothioyl)-1-benzothiophene-2-carboxamide

C15H11ClN2O2S2 — CID 1243571

IUPAC3-chloro-N-(furan-2-ylmethylcarbamothioyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)NCc1ccco1)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H11ClN2O2S2/c16-12-10-5-1-2-6-11(10)22-13(12)14(19)18-15(21)17-8-9-4-3-7-20-9/h1-7H,8H2,(H2,17,18,19,21)
InChIKeyUZKSFZKZVDFFPT-UHFFFAOYSA-N
MW350.85 g/mol
LogP3.95
Rot. Bonds3

About 3-chloro-N-(furan-2-ylmethylcarbamothioyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(furan-2-ylmethylcarbamothioyl)-1-benzothiophene-2-carboxamide (PubChem CID 1243571) has the molecular formula C15H11ClN2O2S2 and a molecular weight of 350.85 g/mol. Its IUPAC name is 3-chloro-N-(furan-2-ylmethylcarbamothioyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(furan-2-ylmethylcarbamothioyl)-1-benzothiophene-2-carboxamide
PubChem CID1243571
Molecular FormulaC15H11ClN2O2S2
Molecular Weight350.85 g/mol
Exact Mass350.00
IUPAC Name3-chloro-N-(furan-2-ylmethylcarbamothioyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)NCc1ccco1)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H11ClN2O2S2/c16-12-10-5-1-2-6-11(10)22-13(12)14(19)18-15(21)17-8-9-4-3-7-20-9/h1-7H,8H2,(H2,17,18,19,21)
InChIKeyUZKSFZKZVDFFPT-UHFFFAOYSA-N
XLogP3.95
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 53.95
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

[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7395243
N-(furan-2-ylmethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8868004
N-(furan-2-ylmethylcarbamothioyl)furan-2-carboxamide
CID 702076
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 112771690
3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4927956
3-chloro-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 4884538
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001
2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate
CID 7428387
3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17197083
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(furan-2-yl)methanamine
CID 60662713

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(furan-2-ylmethylcarbamothioyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(furan-2-ylmethylcarbamothioyl)-1-benzothiophene-2-carboxamide (CID 1243571) is 3-chloro-N-(furan-2-ylmethylcarbamothioyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(furan-2-ylmethylcarbamothioyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(furan-2-ylmethylcarbamothioyl)-1-benzothiophene-2-carboxamide is O=C(NC(=S)NCc1ccco1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-(furan-2-ylmethylcarbamothioyl)-1-benzothiophene-2-carboxamide?
The InChIKey is UZKSFZKZVDFFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S2/c16-12-10-5-1-2-6-11(10)22-13(12)14(19)18-15(21)17-8-9-4-3-7-20-9/h1-7H,8H2,(H2,17,18,19,21).
What are the key properties of 3-chloro-N-(furan-2-ylmethylcarbamothioyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(furan-2-ylmethylcarbamothioyl)-1-benzothiophene-2-carboxamide has a molecular weight of 350.85 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(furan-2-ylmethylcarbamothioyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1243571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).