2,2-dimethyl-4-(3,4,5-trimethylpyrazol-1-yl)butanethioamide

C12H21N3S — CID 65248708

IUPAC2,2-dimethyl-4-(3,4,5-trimethylpyrazol-1-yl)butanethioamide
SMILESCc1nn(CCC(C)(C)C(N)=S)c(C)c1C
InChIInChI=1S/C12H21N3S/c1-8-9(2)14-15(10(8)3)7-6-12(4,5)11(13)16/h6-7H2,1-5H3,(H2,13,16)
InChIKeySCVLBQPYJDFGSN-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.51
Rot. Bonds4

About 2,2-dimethyl-4-(3,4,5-trimethylpyrazol-1-yl)butanethioamide

2,2-dimethyl-4-(3,4,5-trimethylpyrazol-1-yl)butanethioamide (PubChem CID 65248708) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 2,2-dimethyl-4-(3,4,5-trimethylpyrazol-1-yl)butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(3,4,5-trimethylpyrazol-1-yl)butanethioamide
PubChem CID65248708
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name2,2-dimethyl-4-(3,4,5-trimethylpyrazol-1-yl)butanethioamide
SMILESCc1nn(CCC(C)(C)C(N)=S)c(C)c1C
InChIInChI=1S/C12H21N3S/c1-8-9(2)14-15(10(8)3)7-6-12(4,5)11(13)16/h6-7H2,1-5H3,(H2,13,16)
InChIKeySCVLBQPYJDFGSN-UHFFFAOYSA-N
XLogP2.51
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,4,5-Tetramethyl-1H-pyrazole
CID 579642
(1,3,5-trimethyl-1H-pyrazol-4-yl)methylamine
CID 2776430
[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amine
CID 7022224
Sbb010340
CID 6492580
(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methanamine
CID 16394814
2-(3,4,5-Trimethylpyrazol-1-yl)propan-1-amine
CID 6492579
N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 23005746
1,3,5-Trimethyl-4-[(3-methylazetidin-1-yl)methyl]pyrazole
CID 99802468
N-methyl-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)methanamine
CID 579620
(3,5-Dimethyl-1-propyl-1H-pyrazol-4-YL)methylamine
CID 19620896
[(1-Isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
CID 23005637
pentyl[(trimethyl-1H-pyrazol-4-yl)methyl]amine
CID 28612057

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(3,4,5-trimethylpyrazol-1-yl)butanethioamide?
The IUPAC name of 2,2-dimethyl-4-(3,4,5-trimethylpyrazol-1-yl)butanethioamide (CID 65248708) is 2,2-dimethyl-4-(3,4,5-trimethylpyrazol-1-yl)butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-(3,4,5-trimethylpyrazol-1-yl)butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-(3,4,5-trimethylpyrazol-1-yl)butanethioamide is Cc1nn(CCC(C)(C)C(N)=S)c(C)c1C.
What is the InChIKey of 2,2-dimethyl-4-(3,4,5-trimethylpyrazol-1-yl)butanethioamide?
The InChIKey is SCVLBQPYJDFGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-8-9(2)14-15(10(8)3)7-6-12(4,5)11(13)16/h6-7H2,1-5H3,(H2,13,16).
What are the key properties of 2,2-dimethyl-4-(3,4,5-trimethylpyrazol-1-yl)butanethioamide?
2,2-dimethyl-4-(3,4,5-trimethylpyrazol-1-yl)butanethioamide has a molecular weight of 239.39 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(3,4,5-trimethylpyrazol-1-yl)butanethioamide is sourced from PubChem (CID 65248708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).