N-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide

C15H15N3O3S2 — CID 2294291

IUPACN-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide
SMILESNC(=O)c1c(NC(=S)NC(=O)c2ccco2)sc2c1CCCC2
InChIInChI=1S/C15H15N3O3S2/c16-12(19)11-8-4-1-2-6-10(8)23-14(11)18-15(22)17-13(20)9-5-3-7-21-9/h3,5,7H,1-2,4,6H2,(H2,16,19)(H2,17,18,20,22)
InChIKeyVDLHJDYGKRRZGA-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.45
Rot. Bonds3

About N-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide

N-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide (PubChem CID 2294291) has the molecular formula C15H15N3O3S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is N-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide
PubChem CID2294291
Molecular FormulaC15H15N3O3S2
Molecular Weight349.44 g/mol
Exact Mass349.06
IUPAC NameN-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide
SMILESNC(=O)c1c(NC(=S)NC(=O)c2ccco2)sc2c1CCCC2
InChIInChI=1S/C15H15N3O3S2/c16-12(19)11-8-4-1-2-6-10(8)23-14(11)18-15(22)17-13(20)9-5-3-7-21-9/h3,5,7H,1-2,4,6H2,(H2,16,19)(H2,17,18,20,22)
InChIKeyVDLHJDYGKRRZGA-UHFFFAOYSA-N
XLogP2.45
TPSA97.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide (CID 2294291) is N-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide is NC(=O)c1c(NC(=S)NC(=O)c2ccco2)sc2c1CCCC2.
What is the InChIKey of N-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide?
The InChIKey is VDLHJDYGKRRZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S2/c16-12(19)11-8-4-1-2-6-10(8)23-14(11)18-15(22)17-13(20)9-5-3-7-21-9/h3,5,7H,1-2,4,6H2,(H2,16,19)(H2,17,18,20,22).
What are the key properties of N-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide?
N-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 2294291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).