4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-3-carboxamide

C10H13ClN4OS2 — CID 716962

IUPAC4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)NC(=S)N2CCSCC2)n1
InChIInChI=1S/C10H13ClN4OS2/c1-14-6-7(11)8(13-14)9(16)12-10(17)15-2-4-18-5-3-15/h6H,2-5H2,1H3,(H,12,16,17)
InChIKeyWJACTQKBCSKBJO-UHFFFAOYSA-N
MW304.83 g/mol
LogP1.14
Rot. Bonds1

About 4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-3-carboxamide

4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-3-carboxamide (PubChem CID 716962) 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-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-3-carboxamide
PubChem CID716962
Molecular FormulaC10H13ClN4OS2
Molecular Weight304.83 g/mol
Exact Mass304.02
IUPAC Name4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)NC(=S)N2CCSCC2)n1
InChIInChI=1S/C10H13ClN4OS2/c1-14-6-7(11)8(13-14)9(16)12-10(17)15-2-4-18-5-3-15/h6H,2-5H2,1H3,(H,12,16,17)
InChIKeyWJACTQKBCSKBJO-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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Related Compounds

1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-3-carboxamide
CID 936618
4-chloro-N-(4,5-dihydro-1,3-thiazol-2-yl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 17026884
4-iodo-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-3-carboxamide
CID 1224899
ethyl 4-{[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]carbamothioyl}piperazine-1-carboxylate
CID 1114511
4-chloro-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide
CID 1224900
4-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]thiomorpholine
CID 19579034
4-chloro-1-methyl-N-(morpholine-4-carbothioyl)pyrazole-3-carboxamide
CID 789768
4-iodo-1-methyl-N-[(4-methylpiperazin-1-yl)carbonothioyl]-1H-pyrazole-3-carboxamide
CID 1224901
4-chloro-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide
CID 6974893
4-chloro-1-methyl-N-(thiomorpholin-4-ylcarbonothioyl)-1H-pyrazole-5-carboxamide
CID 19617440
2-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-3-carboxamide
CID 24105408
4-{1-[(4-chloro-1-ethyl-1H-pyrazol-3-yl)carbonyl]piperidin-4-yl}thiomorpholine
CID 77094588

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-3-carboxamide (CID 716962) is 4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-3-carboxamide is Cn1cc(Cl)c(C(=O)NC(=S)N2CCSCC2)n1.
What is the InChIKey of 4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-3-carboxamide?
The InChIKey is WJACTQKBCSKBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4OS2/c1-14-6-7(11)8(13-14)9(16)12-10(17)15-2-4-18-5-3-15/h6H,2-5H2,1H3,(H,12,16,17).
What are the key properties of 4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-3-carboxamide?
4-chloro-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-3-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-3-carboxamide is sourced from PubChem (CID 716962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).