5-amino-1H-pyrazole-4-carbothioic S-acid

C4H5N3OS — CID 117213718

IUPAC5-amino-1H-pyrazole-4-carbothioic S-acid
SMILESNc1[nH]ncc1C(=O)S
InChIInChI=1S/C4H5N3OS/c5-3-2(4(8)9)1-6-7-3/h1H,(H,8,9)(H3,5,6,7)
InChIKeyQEJGNBOWCALPFW-UHFFFAOYSA-N
MW143.17 g/mol
LogP0.06
Rot. Bonds1

About 5-amino-1H-pyrazole-4-carbothioic S-acid

5-amino-1H-pyrazole-4-carbothioic S-acid (PubChem CID 117213718) has the molecular formula C4H5N3OS and a molecular weight of 143.17 g/mol. Its IUPAC name is 5-amino-1H-pyrazole-4-carbothioic S-acid.

Molecular Properties

Compound Name5-amino-1H-pyrazole-4-carbothioic S-acid
PubChem CID117213718
Molecular FormulaC4H5N3OS
Molecular Weight143.17 g/mol
Exact Mass143.02
IUPAC Name5-amino-1H-pyrazole-4-carbothioic S-acid
SMILESNc1[nH]ncc1C(=O)S
InChIInChI=1S/C4H5N3OS/c5-3-2(4(8)9)1-6-7-3/h1H,(H,8,9)(H3,5,6,7)
InChIKeyQEJGNBOWCALPFW-UHFFFAOYSA-N
XLogP0.06
TPSA71.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

phosphanyl 5-amino-1H-pyrazole-4-carboxylate
CID 90304947
(5-amino-1H-pyrazol-4-yl)-ethylsulfonylmethanone
CID 117213601
(5-amino-1H-pyrazol-4-yl)-(5-fluoro-3-pyridinyl)methanone
CID 65360874
5-amino-N-(2-aminoethyl)-1H-pyrazole-4-carboxamide
CID 110484096
(5-amino-1H-pyrazol-4-yl)-cycloheptylmethanone
CID 82932269
1-(5-amino-1H-pyrazol-4-yl)ethenol;ethane
CID 142866726
5-amino-N,N-dipropyl-1H-pyrazole-4-carboxamide
CID 43159428
5-amino-N-(2-chloroethyl)-1H-pyrazole-4-carboxamide
CID 123588221
1-(5-amino-1H-pyrazol-4-yl)heptan-1-one
CID 65360495
(5-amino-1H-pyrazol-4-yl)-thiophen-2-ylmethanone
CID 11550150
1-(5-amino-1H-pyrazol-4-yl)nonan-1-one
CID 65360544
(5-amino-1H-pyrazol-4-yl)-(2,5-dichlorophenyl)methanone
CID 14674018

Frequently Asked Questions

What is the IUPAC name of 5-amino-1H-pyrazole-4-carbothioic S-acid?
The IUPAC name of 5-amino-1H-pyrazole-4-carbothioic S-acid (CID 117213718) is 5-amino-1H-pyrazole-4-carbothioic S-acid.
What is the SMILES notation for 5-amino-1H-pyrazole-4-carbothioic S-acid?
The canonical SMILES for 5-amino-1H-pyrazole-4-carbothioic S-acid is Nc1[nH]ncc1C(=O)S.
What is the InChIKey of 5-amino-1H-pyrazole-4-carbothioic S-acid?
The InChIKey is QEJGNBOWCALPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3OS/c5-3-2(4(8)9)1-6-7-3/h1H,(H,8,9)(H3,5,6,7).
What are the key properties of 5-amino-1H-pyrazole-4-carbothioic S-acid?
5-amino-1H-pyrazole-4-carbothioic S-acid has a molecular weight of 143.17 g/mol, XLogP of 0.06, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1H-pyrazole-4-carbothioic S-acid is sourced from PubChem (CID 117213718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).