2-carbamothioyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)butanamide

C11H18N4OS — CID 64530778

IUPAC2-carbamothioyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)butanamide
SMILESCCC(CC)(C(=O)NCc1ncc[nH]1)C(N)=S
InChIInChI=1S/C11H18N4OS/c1-3-11(4-2,9(12)17)10(16)15-7-8-13-5-6-14-8/h5-6H,3-4,7H2,1-2H3,(H2,12,17)(H,13,14)(H,15,16)
InChIKeySTKKGLYEYJJFLG-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.12
Rot. Bonds6

About 2-carbamothioyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)butanamide

2-carbamothioyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)butanamide (PubChem CID 64530778) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 2-carbamothioyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)butanamide
PubChem CID64530778
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name2-carbamothioyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)butanamide
SMILESCCC(CC)(C(=O)NCc1ncc[nH]1)C(N)=S
InChIInChI=1S/C11H18N4OS/c1-3-11(4-2,9(12)17)10(16)15-7-8-13-5-6-14-8/h5-6H,3-4,7H2,1-2H3,(H2,12,17)(H,13,14)(H,15,16)
InChIKeySTKKGLYEYJJFLG-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-2-ethyl-N-(1H-imidazol-2-ylmethyl)butanamide?
The IUPAC name of 2-carbamothioyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)butanamide (CID 64530778) is 2-carbamothioyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)butanamide?
The canonical SMILES for 2-carbamothioyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)butanamide is CCC(CC)(C(=O)NCc1ncc[nH]1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)butanamide?
The InChIKey is STKKGLYEYJJFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-3-11(4-2,9(12)17)10(16)15-7-8-13-5-6-14-8/h5-6H,3-4,7H2,1-2H3,(H2,12,17)(H,13,14)(H,15,16).
What are the key properties of 2-carbamothioyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)butanamide?
2-carbamothioyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)butanamide has a molecular weight of 254.36 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)butanamide is sourced from PubChem (CID 64530778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).