N-(1H-pyrazol-5-yl)thiane-2-carboxamide

C9H13N3OS — CID 80595534

IUPACN-(1H-pyrazol-5-yl)thiane-2-carboxamide
SMILESO=C(Nc1ccn[nH]1)C1CCCCS1
InChIInChI=1S/C9H13N3OS/c13-9(7-3-1-2-6-14-7)11-8-4-5-10-12-8/h4-5,7H,1-3,6H2,(H2,10,11,12,13)
InChIKeyLBJLWQNDCGMJRE-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.63
Rot. Bonds2

About N-(1H-pyrazol-5-yl)thiane-2-carboxamide

N-(1H-pyrazol-5-yl)thiane-2-carboxamide (PubChem CID 80595534) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is N-(1H-pyrazol-5-yl)thiane-2-carboxamide.

Molecular Properties

Compound NameN-(1H-pyrazol-5-yl)thiane-2-carboxamide
PubChem CID80595534
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC NameN-(1H-pyrazol-5-yl)thiane-2-carboxamide
SMILESO=C(Nc1ccn[nH]1)C1CCCCS1
InChIInChI=1S/C9H13N3OS/c13-9(7-3-1-2-6-14-7)11-8-4-5-10-12-8/h4-5,7H,1-3,6H2,(H2,10,11,12,13)
InChIKeyLBJLWQNDCGMJRE-UHFFFAOYSA-N
XLogP1.63
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazol-5-yl)thiane-2-carboxamide?
The IUPAC name of N-(1H-pyrazol-5-yl)thiane-2-carboxamide (CID 80595534) is N-(1H-pyrazol-5-yl)thiane-2-carboxamide.
What is the SMILES notation for N-(1H-pyrazol-5-yl)thiane-2-carboxamide?
The canonical SMILES for N-(1H-pyrazol-5-yl)thiane-2-carboxamide is O=C(Nc1ccn[nH]1)C1CCCCS1.
What is the InChIKey of N-(1H-pyrazol-5-yl)thiane-2-carboxamide?
The InChIKey is LBJLWQNDCGMJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c13-9(7-3-1-2-6-14-7)11-8-4-5-10-12-8/h4-5,7H,1-3,6H2,(H2,10,11,12,13).
What are the key properties of N-(1H-pyrazol-5-yl)thiane-2-carboxamide?
N-(1H-pyrazol-5-yl)thiane-2-carboxamide has a molecular weight of 211.29 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-5-yl)thiane-2-carboxamide is sourced from PubChem (CID 80595534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).