N-carbamothioyl-N-(furan-2-ylmethyl)furan-3-carboxamide

C11H10N2O3S — CID 91126615

IUPACN-carbamothioyl-N-(furan-2-ylmethyl)furan-3-carboxamide
SMILESNC(=S)N(Cc1ccco1)C(=O)c1ccoc1
InChIInChI=1S/C11H10N2O3S/c12-11(17)13(6-9-2-1-4-16-9)10(14)8-3-5-15-7-8/h1-5,7H,6H2,(H2,12,17)
InChIKeyDAMYCLGOTIMASD-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.76
Rot. Bonds3

About N-carbamothioyl-N-(furan-2-ylmethyl)furan-3-carboxamide

N-carbamothioyl-N-(furan-2-ylmethyl)furan-3-carboxamide (PubChem CID 91126615) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is N-carbamothioyl-N-(furan-2-ylmethyl)furan-3-carboxamide.

Molecular Properties

Compound NameN-carbamothioyl-N-(furan-2-ylmethyl)furan-3-carboxamide
PubChem CID91126615
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC NameN-carbamothioyl-N-(furan-2-ylmethyl)furan-3-carboxamide
SMILESNC(=S)N(Cc1ccco1)C(=O)c1ccoc1
InChIInChI=1S/C11H10N2O3S/c12-11(17)13(6-9-2-1-4-16-9)10(14)8-3-5-15-7-8/h1-5,7H,6H2,(H2,12,17)
InChIKeyDAMYCLGOTIMASD-UHFFFAOYSA-N
XLogP1.76
TPSA72.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-carbamothioyl-N-(furan-2-ylmethyl)furan-3-carboxamide?
The IUPAC name of N-carbamothioyl-N-(furan-2-ylmethyl)furan-3-carboxamide (CID 91126615) is N-carbamothioyl-N-(furan-2-ylmethyl)furan-3-carboxamide.
What is the SMILES notation for N-carbamothioyl-N-(furan-2-ylmethyl)furan-3-carboxamide?
The canonical SMILES for N-carbamothioyl-N-(furan-2-ylmethyl)furan-3-carboxamide is NC(=S)N(Cc1ccco1)C(=O)c1ccoc1.
What is the InChIKey of N-carbamothioyl-N-(furan-2-ylmethyl)furan-3-carboxamide?
The InChIKey is DAMYCLGOTIMASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c12-11(17)13(6-9-2-1-4-16-9)10(14)8-3-5-15-7-8/h1-5,7H,6H2,(H2,12,17).
What are the key properties of N-carbamothioyl-N-(furan-2-ylmethyl)furan-3-carboxamide?
N-carbamothioyl-N-(furan-2-ylmethyl)furan-3-carboxamide has a molecular weight of 250.28 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamothioyl-N-(furan-2-ylmethyl)furan-3-carboxamide is sourced from PubChem (CID 91126615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).