2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide

C11H18N4OS — CID 65231137

IUPAC2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide
SMILESCC(C)C(C(=O)NCCc1cnc[nH]1)C(N)=S
InChIInChI=1S/C11H18N4OS/c1-7(2)9(10(12)17)11(16)14-4-3-8-5-13-6-15-8/h5-7,9H,3-4H2,1-2H3,(H2,12,17)(H,13,15)(H,14,16)
InChIKeyQDVQEQJWINLOHJ-UHFFFAOYSA-N
MW254.36 g/mol
LogP0.63
Rot. Bonds6

About 2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide

2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide (PubChem CID 65231137) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide
PubChem CID65231137
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide
SMILESCC(C)C(C(=O)NCCc1cnc[nH]1)C(N)=S
InChIInChI=1S/C11H18N4OS/c1-7(2)9(10(12)17)11(16)14-4-3-8-5-13-6-15-8/h5-7,9H,3-4H2,1-2H3,(H2,12,17)(H,13,15)(H,14,16)
InChIKeyQDVQEQJWINLOHJ-UHFFFAOYSA-N
XLogP0.63
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-[2-(1H-imidazol-5-yl)ethyl]-3,3-dimethylbutanamide
CID 65232379
2-(1H-imidazol-5-yl)ethylurea
CID 10582986
3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid
CID 126647448
(4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid
CID 10220386
2-amino-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxybutanamide
CID 65232146
N-[2-(1H-imidazol-5-yl)ethyl]-2-methylprop-2-enamide
CID 54544800
1-ethyl-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231782
2-acetamido-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 54153226
2-(3-aminophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 106591544
3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 2574
N-[1-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 22422539
N-[2-(1H-imidazol-5-yl)ethyl]but-2-enamide
CID 77051956

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide?
The IUPAC name of 2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide (CID 65231137) is 2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide is CC(C)C(C(=O)NCCc1cnc[nH]1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide?
The InChIKey is QDVQEQJWINLOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-7(2)9(10(12)17)11(16)14-4-3-8-5-13-6-15-8/h5-7,9H,3-4H2,1-2H3,(H2,12,17)(H,13,15)(H,14,16).
What are the key properties of 2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide?
2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide has a molecular weight of 254.36 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 65231137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).