2-carbamothioyl-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide

C12H20N4OS — CID 114292030

IUPAC2-carbamothioyl-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
SMILESCCC(C)(C(=O)N(C)Cc1cnn(C)c1)C(N)=S
InChIInChI=1S/C12H20N4OS/c1-5-12(2,10(13)18)11(17)15(3)7-9-6-14-16(4)8-9/h6,8H,5,7H2,1-4H3,(H2,13,18)
InChIKeyRIQKTNOUWRFPSR-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.08
Rot. Bonds5

About 2-carbamothioyl-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide

2-carbamothioyl-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide (PubChem CID 114292030) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 2-carbamothioyl-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name2-carbamothioyl-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
PubChem CID114292030
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name2-carbamothioyl-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
SMILESCCC(C)(C(=O)N(C)Cc1cnn(C)c1)C(N)=S
InChIInChI=1S/C12H20N4OS/c1-5-12(2,10(13)18)11(17)15(3)7-9-6-14-16(4)8-9/h6,8H,5,7H2,1-4H3,(H2,13,18)
InChIKeyRIQKTNOUWRFPSR-UHFFFAOYSA-N
XLogP1.08
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide?
The IUPAC name of 2-carbamothioyl-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide (CID 114292030) is 2-carbamothioyl-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide.
What is the SMILES notation for 2-carbamothioyl-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide?
The canonical SMILES for 2-carbamothioyl-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide is CCC(C)(C(=O)N(C)Cc1cnn(C)c1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide?
The InChIKey is RIQKTNOUWRFPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-5-12(2,10(13)18)11(17)15(3)7-9-6-14-16(4)8-9/h6,8H,5,7H2,1-4H3,(H2,13,18).
What are the key properties of 2-carbamothioyl-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide?
2-carbamothioyl-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide has a molecular weight of 268.39 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide is sourced from PubChem (CID 114292030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).