2-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylbutanamide

C12H20N4OS — CID 106035313

IUPAC2-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylbutanamide
SMILESCc1c(CNC(=O)C(C(N)=S)C(C)C)cnn1C
InChIInChI=1S/C12H20N4OS/c1-7(2)10(11(13)18)12(17)14-5-9-6-15-16(4)8(9)3/h6-7,10H,5H2,1-4H3,(H2,13,18)(H,14,17)
InChIKeyGLIOTBCYPXZLLV-UHFFFAOYSA-N
MW268.39 g/mol
LogP0.90
Rot. Bonds5

About 2-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylbutanamide

2-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylbutanamide (PubChem CID 106035313) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 2-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylbutanamide
PubChem CID106035313
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name2-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylbutanamide
SMILESCc1c(CNC(=O)C(C(N)=S)C(C)C)cnn1C
InChIInChI=1S/C12H20N4OS/c1-7(2)10(11(13)18)12(17)14-5-9-6-15-16(4)8(9)3/h6-7,10H,5H2,1-4H3,(H2,13,18)(H,14,17)
InChIKeyGLIOTBCYPXZLLV-UHFFFAOYSA-N
XLogP0.90
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 50.90
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-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-sulfanylbutanamide
CID 106040607
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylbutanamide
CID 106047225
(1,5-dimethylpyrazol-4-yl)methylthiourea
CID 106032933
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 106035269
1-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
CID 106035310
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(3-methylpyrazol-1-yl)propanamide
CID 19536899
2-[(1,5-dimethylpyrazol-4-yl)methylamino]ethylurea
CID 83110053
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-methylpropanamide
CID 106044659
2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 106047403
(2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propanamide
CID 124845276
2-(4-bromopyrazol-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]propanamide
CID 19537511
5-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyridine-2-carboxamide
CID 106035328

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylbutanamide?
The IUPAC name of 2-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylbutanamide (CID 106035313) is 2-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylbutanamide is Cc1c(CNC(=O)C(C(N)=S)C(C)C)cnn1C.
What is the InChIKey of 2-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylbutanamide?
The InChIKey is GLIOTBCYPXZLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-7(2)10(11(13)18)12(17)14-5-9-6-15-16(4)8(9)3/h6-7,10H,5H2,1-4H3,(H2,13,18)(H,14,17).
What are the key properties of 2-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylbutanamide?
2-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylbutanamide has a molecular weight of 268.39 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methylbutanamide is sourced from PubChem (CID 106035313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).