(3-amino-4-chloro-5-methylpyrazol-1-yl)carbamodithioic acid

C5H7ClN4S2 — CID 139685462

IUPAC(3-amino-4-chloro-5-methylpyrazol-1-yl)carbamodithioic acid
SMILESCc1c(Cl)c(N)nn1NC(=S)S
InChIInChI=1S/C5H7ClN4S2/c1-2-3(6)4(7)8-10(2)9-5(11)12/h1H3,(H2,7,8)(H2,9,11,12)
InChIKeyWSQUSXLZVYNCDS-UHFFFAOYSA-N
MW222.73 g/mol
LogP1.19
Rot. Bonds1

About (3-amino-4-chloro-5-methylpyrazol-1-yl)carbamodithioic acid

(3-amino-4-chloro-5-methylpyrazol-1-yl)carbamodithioic acid (PubChem CID 139685462) has the molecular formula C5H7ClN4S2 and a molecular weight of 222.73 g/mol. Its IUPAC name is (3-amino-4-chloro-5-methylpyrazol-1-yl)carbamodithioic acid.

Molecular Properties

Compound Name(3-amino-4-chloro-5-methylpyrazol-1-yl)carbamodithioic acid
PubChem CID139685462
Molecular FormulaC5H7ClN4S2
Molecular Weight222.73 g/mol
Exact Mass221.98
IUPAC Name(3-amino-4-chloro-5-methylpyrazol-1-yl)carbamodithioic acid
SMILESCc1c(Cl)c(N)nn1NC(=S)S
InChIInChI=1S/C5H7ClN4S2/c1-2-3(6)4(7)8-10(2)9-5(11)12/h1H3,(H2,7,8)(H2,9,11,12)
InChIKeyWSQUSXLZVYNCDS-UHFFFAOYSA-N
XLogP1.19
TPSA55.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.73
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chloro-5-methylpyrazol-1-yl)carbamodithioic acid?
The IUPAC name of (3-amino-4-chloro-5-methylpyrazol-1-yl)carbamodithioic acid (CID 139685462) is (3-amino-4-chloro-5-methylpyrazol-1-yl)carbamodithioic acid.
What is the SMILES notation for (3-amino-4-chloro-5-methylpyrazol-1-yl)carbamodithioic acid?
The canonical SMILES for (3-amino-4-chloro-5-methylpyrazol-1-yl)carbamodithioic acid is Cc1c(Cl)c(N)nn1NC(=S)S.
What is the InChIKey of (3-amino-4-chloro-5-methylpyrazol-1-yl)carbamodithioic acid?
The InChIKey is WSQUSXLZVYNCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN4S2/c1-2-3(6)4(7)8-10(2)9-5(11)12/h1H3,(H2,7,8)(H2,9,11,12).
What are the key properties of (3-amino-4-chloro-5-methylpyrazol-1-yl)carbamodithioic acid?
(3-amino-4-chloro-5-methylpyrazol-1-yl)carbamodithioic acid has a molecular weight of 222.73 g/mol, XLogP of 1.19, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-chloro-5-methylpyrazol-1-yl)carbamodithioic acid is sourced from PubChem (CID 139685462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).