N-(3-amino-3-sulfanylidenepropyl)-1,5-dimethylpyrazole-4-carboxamide

C9H14N4OS — CID 62665555

IUPACN-(3-amino-3-sulfanylidenepropyl)-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCC(N)=S)cnn1C
InChIInChI=1S/C9H14N4OS/c1-6-7(5-12-13(6)2)9(14)11-4-3-8(10)15/h5H,3-4H2,1-2H3,(H2,10,15)(H,11,14)
InChIKeyBKZQJJZMDGJHES-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.13
Rot. Bonds4

About N-(3-amino-3-sulfanylidenepropyl)-1,5-dimethylpyrazole-4-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-1,5-dimethylpyrazole-4-carboxamide (PubChem CID 62665555) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-1,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-1,5-dimethylpyrazole-4-carboxamide
PubChem CID62665555
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCC(N)=S)cnn1C
InChIInChI=1S/C9H14N4OS/c1-6-7(5-12-13(6)2)9(14)11-4-3-8(10)15/h5H,3-4H2,1-2H3,(H2,10,15)(H,11,14)
InChIKeyBKZQJJZMDGJHES-UHFFFAOYSA-N
XLogP0.13
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,5-dimethylpyrazole-4-carbonyl)amino]butanoyl chloride
CID 19473967
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N-(4-amino-4-sulfanylidenebutan-2-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 62092793
N-(5-bromopentyl)-1,5-dimethylpyrazole-4-carboxamide
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N-(4-hydroxypentyl)-1,5-dimethylpyrazole-4-carboxamide
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6-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4,4-dimethylhexanoic acid
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CID 113364754
methyl 3-[(1,5-dimethylpyrazole-4-carbonyl)amino]-2-hydroxypropanoate
CID 113344254
N-[2-(2-aminoethylcarbamoyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide
CID 120604390
N-(3-amino-3-hydroxyimino-2-methylpropyl)-1,5-dimethylpyrazole-4-carboxamide
CID 76952766
N-[2-(cycloheptylamino)ethyl]-1,5-dimethylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-1,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-1,5-dimethylpyrazole-4-carboxamide (CID 62665555) is N-(3-amino-3-sulfanylidenepropyl)-1,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-1,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-1,5-dimethylpyrazole-4-carboxamide is Cc1c(C(=O)NCCC(N)=S)cnn1C.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-1,5-dimethylpyrazole-4-carboxamide?
The InChIKey is BKZQJJZMDGJHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-6-7(5-12-13(6)2)9(14)11-4-3-8(10)15/h5H,3-4H2,1-2H3,(H2,10,15)(H,11,14).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-1,5-dimethylpyrazole-4-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-1,5-dimethylpyrazole-4-carboxamide has a molecular weight of 226.30 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-1,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 62665555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).