1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide

C9H13N3O3S — CID 104520567

IUPAC1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide
SMILESO=C(Nc1cn[nH]c1)C1CCCCS1(=O)=O
InChIInChI=1S/C9H13N3O3S/c13-9(12-7-5-10-11-6-7)8-3-1-2-4-16(8,14)15/h5-6,8H,1-4H2,(H,10,11)(H,12,13)
InChIKeyZGWDRQIUSUBGMV-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.32
Rot. Bonds2

About 1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide

1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide (PubChem CID 104520567) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide
PubChem CID104520567
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide
SMILESO=C(Nc1cn[nH]c1)C1CCCCS1(=O)=O
InChIInChI=1S/C9H13N3O3S/c13-9(12-7-5-10-11-6-7)8-3-1-2-4-16(8,14)15/h5-6,8H,1-4H2,(H,10,11)(H,12,13)
InChIKeyZGWDRQIUSUBGMV-UHFFFAOYSA-N
XLogP0.32
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-dioxo-N-(1H-pyrazol-4-yl)thiolane-3-carboxamide
CID 43429642
N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide
CID 113422098
N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide
CID 113421791
N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104519316
N-(6-chloro-5-methyl-3-pyridinyl)-1,1-dioxothiane-2-carboxamide
CID 104537088
N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide
CID 104517869
cis-(1S,2R)-2-(1H-pyrazol-4-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 93311811
N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520082
N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520078
N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide
CID 104517382
N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide
CID 113418940
3-(methylamino)-N-(1H-pyrazol-4-yl)cyclobutane-1-carboxamide
CID 164651415

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide?
The IUPAC name of 1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide (CID 104520567) is 1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide?
The canonical SMILES for 1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide is O=C(Nc1cn[nH]c1)C1CCCCS1(=O)=O.
What is the InChIKey of 1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide?
The InChIKey is ZGWDRQIUSUBGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c13-9(12-7-5-10-11-6-7)8-3-1-2-4-16(8,14)15/h5-6,8H,1-4H2,(H,10,11)(H,12,13).
What are the key properties of 1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide?
1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide has a molecular weight of 243.29 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide is sourced from PubChem (CID 104520567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).