N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-thiophen-2-ylbutanamide

C13H16N4OS2 — CID 79499676

IUPACN-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-thiophen-2-ylbutanamide
SMILESCn1ncc(C(N)=S)c1NC(=O)CCCc1cccs1
InChIInChI=1S/C13H16N4OS2/c1-17-13(10(8-15-17)12(14)19)16-11(18)6-2-4-9-5-3-7-20-9/h3,5,7-8H,2,4,6H2,1H3,(H2,14,19)(H,16,18)
InChIKeyDRLBKWADKKSGFJ-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.08
Rot. Bonds6

About N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-thiophen-2-ylbutanamide

N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-thiophen-2-ylbutanamide (PubChem CID 79499676) has the molecular formula C13H16N4OS2 and a molecular weight of 308.43 g/mol. Its IUPAC name is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-thiophen-2-ylbutanamide
PubChem CID79499676
Molecular FormulaC13H16N4OS2
Molecular Weight308.43 g/mol
Exact Mass308.08
IUPAC NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-thiophen-2-ylbutanamide
SMILESCn1ncc(C(N)=S)c1NC(=O)CCCc1cccs1
InChIInChI=1S/C13H16N4OS2/c1-17-13(10(8-15-17)12(14)19)16-11(18)6-2-4-9-5-3-7-20-9/h3,5,7-8H,2,4,6H2,1H3,(H2,14,19)(H,16,18)
InChIKeyDRLBKWADKKSGFJ-UHFFFAOYSA-N
XLogP2.08
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyano-1-methylpyrazol-5-yl)-4-thiophen-2-ylbutanamide
CID 112723814
N-(2-propan-2-ylpyrazol-3-yl)-4-thiophen-2-ylbutanamide
CID 47097276
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-thiophen-2-ylbutanamide
CID 18079690
N-[(5S)-5-methyl-4,5-dihydro-1,2-oxazol-3-yl]-4-thiophen-2-ylbutanamide
CID 125136014
N-(1,3-dimethylpyrazol-4-yl)-4-thiophen-2-ylbutanamide
CID 134698261
N-[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-4-thiophen-2-ylbutanamide
CID 129478459
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide
CID 79500593
N-(5-amino-4-methyl-2-pyridinyl)-4-thiophen-2-ylbutanamide
CID 61293337
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-thiophen-2-ylbutanamide
CID 61120765
1-methyl-5-[(2-phenylacetyl)amino]pyrazole-4-carboxamide
CID 110472119
N-methyl-2-(4-thiophen-2-ylbutanoylamino)benzamide
CID 39969290
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 79500369

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-thiophen-2-ylbutanamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-thiophen-2-ylbutanamide (CID 79499676) is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-thiophen-2-ylbutanamide is Cn1ncc(C(N)=S)c1NC(=O)CCCc1cccs1.
What is the InChIKey of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-thiophen-2-ylbutanamide?
The InChIKey is DRLBKWADKKSGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS2/c1-17-13(10(8-15-17)12(14)19)16-11(18)6-2-4-9-5-3-7-20-9/h3,5,7-8H,2,4,6H2,1H3,(H2,14,19)(H,16,18).
What are the key properties of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-thiophen-2-ylbutanamide?
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-thiophen-2-ylbutanamide has a molecular weight of 308.43 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 79499676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).