4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-5-carboxamide

C10H13ClN4OS2 — CID 19617440

IUPAC4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)NC(=S)N1CCSCC1
InChIInChI=1S/C10H13ClN4OS2/c1-14-8(7(11)6-12-14)9(16)13-10(17)15-2-4-18-5-3-15/h6H,2-5H2,1H3,(H,13,16,17)
InChIKeyWLRDVYAPEAKXKU-UHFFFAOYSA-N
MW304.83 g/mol
LogP1.14
Rot. Bonds1

About 4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-5-carboxamide

4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-5-carboxamide (PubChem CID 19617440) has the molecular formula C10H13ClN4OS2 and a molecular weight of 304.83 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-5-carboxamide
PubChem CID19617440
Molecular FormulaC10H13ClN4OS2
Molecular Weight304.83 g/mol
Exact Mass304.02
IUPAC Name4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)NC(=S)N1CCSCC1
InChIInChI=1S/C10H13ClN4OS2/c1-14-8(7(11)6-12-14)9(16)13-10(17)15-2-4-18-5-3-15/h6H,2-5H2,1H3,(H,13,16,17)
InChIKeyWLRDVYAPEAKXKU-UHFFFAOYSA-N
XLogP1.14
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.83
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-5-carboxamide (CID 19617440) is 4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-5-carboxamide is Cn1ncc(Cl)c1C(=O)NC(=S)N1CCSCC1.
What is the InChIKey of 4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-5-carboxamide?
The InChIKey is WLRDVYAPEAKXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4OS2/c1-14-8(7(11)6-12-14)9(16)13-10(17)15-2-4-18-5-3-15/h6H,2-5H2,1H3,(H,13,16,17).
What are the key properties of 4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-5-carboxamide?
4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-5-carboxamide has a molecular weight of 304.83 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19617440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).