2,2-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanethioamide

C12H22N4S — CID 65249255

IUPAC2,2-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanethioamide
SMILESCN(CCC(C)(C)C(N)=S)Cc1cnn(C)c1
InChIInChI=1S/C12H22N4S/c1-12(2,11(13)17)5-6-15(3)8-10-7-14-16(4)9-10/h7,9H,5-6,8H2,1-4H3,(H2,13,17)
InChIKeyMGACSQGYZIMPQG-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.55
Rot. Bonds6

About 2,2-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanethioamide

2,2-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanethioamide (PubChem CID 65249255) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 2,2-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanethioamide
PubChem CID65249255
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name2,2-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanethioamide
SMILESCN(CCC(C)(C)C(N)=S)Cc1cnn(C)c1
InChIInChI=1S/C12H22N4S/c1-12(2,11(13)17)5-6-15(3)8-10-7-14-16(4)9-10/h7,9H,5-6,8H2,1-4H3,(H2,13,17)
InChIKeyMGACSQGYZIMPQG-UHFFFAOYSA-N
XLogP1.55
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioyl-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 114292030
4,4-dimethyl-1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pentan-3-ol
CID 62625333
3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propanehydrazide
CID 63583505
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 60703151
2-amino-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 61265030
4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid
CID 61442435
3-amino-N,2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide;dihydrochloride
CID 119834041
5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pentanoic acid
CID 61442340
3,3-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butan-2-ol
CID 66452397
9-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]nonan-1-amine
CID 105343668
[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]methanamine
CID 61438389
1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]propane-1,2-diamine
CID 61438748

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanethioamide?
The IUPAC name of 2,2-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanethioamide (CID 65249255) is 2,2-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanethioamide is CN(CCC(C)(C)C(N)=S)Cc1cnn(C)c1.
What is the InChIKey of 2,2-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanethioamide?
The InChIKey is MGACSQGYZIMPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-12(2,11(13)17)5-6-15(3)8-10-7-14-16(4)9-10/h7,9H,5-6,8H2,1-4H3,(H2,13,17).
What are the key properties of 2,2-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanethioamide?
2,2-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanethioamide has a molecular weight of 254.40 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanethioamide is sourced from PubChem (CID 65249255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).