1H-pyrazol-5-ylcarbamodithioic acid

C4H5N3S2 — CID 87474093

IUPAC1H-pyrazol-5-ylcarbamodithioic acid
SMILESS=C(S)Nc1ccn[nH]1
InChIInChI=1S/C4H5N3S2/c8-4(9)6-3-1-2-5-7-3/h1-2H,(H3,5,6,7,8,9)
InChIKeyJPZQZBQNCPBRMP-UHFFFAOYSA-N
MW159.24 g/mol
LogP1.04
Rot. Bonds1

About 1H-pyrazol-5-ylcarbamodithioic acid

1H-pyrazol-5-ylcarbamodithioic acid (PubChem CID 87474093) has the molecular formula C4H5N3S2 and a molecular weight of 159.24 g/mol. Its IUPAC name is 1H-pyrazol-5-ylcarbamodithioic acid.

Molecular Properties

Compound Name1H-pyrazol-5-ylcarbamodithioic acid
PubChem CID87474093
Molecular FormulaC4H5N3S2
Molecular Weight159.24 g/mol
Exact Mass158.99
IUPAC Name1H-pyrazol-5-ylcarbamodithioic acid
SMILESS=C(S)Nc1ccn[nH]1
InChIInChI=1S/C4H5N3S2/c8-4(9)6-3-1-2-5-7-3/h1-2H,(H3,5,6,7,8,9)
InChIKeyJPZQZBQNCPBRMP-UHFFFAOYSA-N
XLogP1.04
TPSA40.71 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.24
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 14818493
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CID 22265630
CID 22265630
CID 2771004
CID 2771004
CID 13496871
CID 13496871
CID 91013544
CID 91013544
CID 90024811
CID 90024811
CID 141151144
CID 141151144
CID 129784561
CID 129784561
CID 129879169
CID 129879169
CID 134873847
CID 134873847
CID 134873848
CID 134873848
CID 137219744
CID 137219744

Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-5-ylcarbamodithioic acid?
The IUPAC name of 1H-pyrazol-5-ylcarbamodithioic acid (CID 87474093) is 1H-pyrazol-5-ylcarbamodithioic acid.
What is the SMILES notation for 1H-pyrazol-5-ylcarbamodithioic acid?
The canonical SMILES for 1H-pyrazol-5-ylcarbamodithioic acid is S=C(S)Nc1ccn[nH]1.
What is the InChIKey of 1H-pyrazol-5-ylcarbamodithioic acid?
The InChIKey is JPZQZBQNCPBRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3S2/c8-4(9)6-3-1-2-5-7-3/h1-2H,(H3,5,6,7,8,9).
What are the key properties of 1H-pyrazol-5-ylcarbamodithioic acid?
1H-pyrazol-5-ylcarbamodithioic acid has a molecular weight of 159.24 g/mol, XLogP of 1.04, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-5-ylcarbamodithioic acid is sourced from PubChem (CID 87474093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).