N-(1-methylindazol-6-yl)furan-2-carbothioamide

C13H11N3OS — CID 132993127

IUPACN-(1-methylindazol-6-yl)furan-2-carbothioamide
SMILESCn1ncc2ccc(NC(=S)c3ccco3)cc21
InChIInChI=1S/C13H11N3OS/c1-16-11-7-10(5-4-9(11)8-14-16)15-13(18)12-3-2-6-17-12/h2-8H,1H3,(H,15,18)
InChIKeyIBXHSCYDFQFNLA-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.95
Rot. Bonds2

About N-(1-methylindazol-6-yl)furan-2-carbothioamide

N-(1-methylindazol-6-yl)furan-2-carbothioamide (PubChem CID 132993127) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is N-(1-methylindazol-6-yl)furan-2-carbothioamide.

Molecular Properties

Compound NameN-(1-methylindazol-6-yl)furan-2-carbothioamide
PubChem CID132993127
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC NameN-(1-methylindazol-6-yl)furan-2-carbothioamide
SMILESCn1ncc2ccc(NC(=S)c3ccco3)cc21
InChIInChI=1S/C13H11N3OS/c1-16-11-7-10(5-4-9(11)8-14-16)15-13(18)12-3-2-6-17-12/h2-8H,1H3,(H,15,18)
InChIKeyIBXHSCYDFQFNLA-UHFFFAOYSA-N
XLogP2.95
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.95
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-(1-methylindazol-6-yl)furan-2-carbothioamide?
The IUPAC name of N-(1-methylindazol-6-yl)furan-2-carbothioamide (CID 132993127) is N-(1-methylindazol-6-yl)furan-2-carbothioamide.
What is the SMILES notation for N-(1-methylindazol-6-yl)furan-2-carbothioamide?
The canonical SMILES for N-(1-methylindazol-6-yl)furan-2-carbothioamide is Cn1ncc2ccc(NC(=S)c3ccco3)cc21.
What is the InChIKey of N-(1-methylindazol-6-yl)furan-2-carbothioamide?
The InChIKey is IBXHSCYDFQFNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-16-11-7-10(5-4-9(11)8-14-16)15-13(18)12-3-2-6-17-12/h2-8H,1H3,(H,15,18).
What are the key properties of N-(1-methylindazol-6-yl)furan-2-carbothioamide?
N-(1-methylindazol-6-yl)furan-2-carbothioamide has a molecular weight of 257.32 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylindazol-6-yl)furan-2-carbothioamide is sourced from PubChem (CID 132993127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).