N-(4-amino-4-sulfanylidenebutan-2-yl)-1,5-dimethylpyrazole-4-carboxamide

C10H16N4OS — CID 62092793

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NC(C)CC(N)=S)cnn1C
InChIInChI=1S/C10H16N4OS/c1-6(4-9(11)16)13-10(15)8-5-12-14(3)7(8)2/h5-6H,4H2,1-3H3,(H2,11,16)(H,13,15)
InChIKeyQYCJVGASSTUPBO-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.52
Rot. Bonds4

About N-(4-amino-4-sulfanylidenebutan-2-yl)-1,5-dimethylpyrazole-4-carboxamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-1,5-dimethylpyrazole-4-carboxamide (PubChem CID 62092793) has the molecular formula C10H16N4OS and a molecular weight of 240.33 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)-1,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-1,5-dimethylpyrazole-4-carboxamide
PubChem CID62092793
Molecular FormulaC10H16N4OS
Molecular Weight240.33 g/mol
Exact Mass240.10
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NC(C)CC(N)=S)cnn1C
InChIInChI=1S/C10H16N4OS/c1-6(4-9(11)16)13-10(15)8-5-12-14(3)7(8)2/h5-6H,4H2,1-3H3,(H2,11,16)(H,13,15)
InChIKeyQYCJVGASSTUPBO-UHFFFAOYSA-N
XLogP0.52
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.52
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

N-(1-hydroxypropan-2-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 43419111
N-(3-amino-3-sulfanylidenepropyl)-1,5-dimethylpyrazole-4-carboxamide
CID 62665555
ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate
CID 19473969
1,5-dimethyl-N-(3-oxopentan-2-yl)pyrazole-4-carboxamide
CID 64991676
(2R)-5-amino-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-5-oxopentanoic acid
CID 28779169
(2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 28777199
N-(4-amino-4-sulfanylidenebutan-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62092045
N-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide
CID 107972197
3-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]butanoic acid
CID 120522803
methyl 3-[(1,5-dimethylpyrazole-4-carbonyl)amino]-2-hydroxypropanoate
CID 113344254
N-(3-amino-3-hydroxyimino-2-methylpropyl)-1,5-dimethylpyrazole-4-carboxamide
CID 76952766
4-(1,5-dimethylpyrazol-4-yl)-3-methyl-4-oxobutanoic acid
CID 79584024

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-1,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-1,5-dimethylpyrazole-4-carboxamide (CID 62092793) is N-(4-amino-4-sulfanylidenebutan-2-yl)-1,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-1,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-1,5-dimethylpyrazole-4-carboxamide is Cc1c(C(=O)NC(C)CC(N)=S)cnn1C.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-1,5-dimethylpyrazole-4-carboxamide?
The InChIKey is QYCJVGASSTUPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4OS/c1-6(4-9(11)16)13-10(15)8-5-12-14(3)7(8)2/h5-6H,4H2,1-3H3,(H2,11,16)(H,13,15).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-1,5-dimethylpyrazole-4-carboxamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-1,5-dimethylpyrazole-4-carboxamide has a molecular weight of 240.33 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutan-2-yl)-1,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 62092793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).