2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)propanethioamide

C9H15N3S — CID 134111599

IUPAC2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)propanethioamide
SMILESCc1cc(NC(=S)C(C)(C)C)n[nH]1
InChIInChI=1S/C9H15N3S/c1-6-5-7(12-11-6)10-8(13)9(2,3)4/h5H,1-4H3,(H2,10,11,12,13)
InChIKeyGZBHHHPCTWAXJI-UHFFFAOYSA-N
MW197.31 g/mol
LogP2.50
Rot. Bonds1

About 2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)propanethioamide

2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)propanethioamide (PubChem CID 134111599) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)propanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)propanethioamide
PubChem CID134111599
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)propanethioamide
SMILESCc1cc(NC(=S)C(C)(C)C)n[nH]1
InChIInChI=1S/C9H15N3S/c1-6-5-7(12-11-6)10-8(13)9(2,3)4/h5H,1-4H3,(H2,10,11,12,13)
InChIKeyGZBHHHPCTWAXJI-UHFFFAOYSA-N
XLogP2.50
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-1H-pyrazol-3-yl)carbamic acid
CID 23091960
2-hydroxy-N-(5-methyl-1H-pyrazol-3-yl)propanamide
CID 117099978
3-amino-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)butanamide
CID 64678472
tert-butyl N-[2-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]ethyl]carbamate
CID 84554176
N-(5-methyl-1H-pyrazol-3-yl)cyclooctanecarboxamide
CID 65022914
1-(4-ethylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea
CID 17123887
2-(4-tert-butylphenoxy)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 86992670
3,5,5-trimethyl-N-(5-methyl-1H-pyrazol-3-yl)hexanamide
CID 60974660
2-ethyl-N-(5-methyl-1H-pyrazol-3-yl)butanamide
CID 63820066
2-cyano-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 82668146
3,3-dimethylbutan-2-one;3,5-dimethyl-1H-pyrazole
CID 143661078
4-hydroxy-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 113357499

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)propanethioamide?
The IUPAC name of 2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)propanethioamide (CID 134111599) is 2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)propanethioamide.
What is the SMILES notation for 2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)propanethioamide?
The canonical SMILES for 2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)propanethioamide is Cc1cc(NC(=S)C(C)(C)C)n[nH]1.
What is the InChIKey of 2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)propanethioamide?
The InChIKey is GZBHHHPCTWAXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-6-5-7(12-11-6)10-8(13)9(2,3)4/h5H,1-4H3,(H2,10,11,12,13).
What are the key properties of 2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)propanethioamide?
2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)propanethioamide has a molecular weight of 197.31 g/mol, XLogP of 2.50, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)propanethioamide is sourced from PubChem (CID 134111599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).