N-[(4-ethylphenyl)carbamothioyl]-3-methylbutanamide

C14H20N2OS — CID 1224411

IUPACN-[(4-ethylphenyl)carbamothioyl]-3-methylbutanamide
SMILESCCc1ccc(NC(=S)NC(=O)CC(C)C)cc1
InChIInChI=1S/C14H20N2OS/c1-4-11-5-7-12(8-6-11)15-14(18)16-13(17)9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H2,15,16,17,18)
InChIKeyBVQQYNJXBRAYGG-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.11
Rot. Bonds4

About N-[(4-ethylphenyl)carbamothioyl]-3-methylbutanamide

N-[(4-ethylphenyl)carbamothioyl]-3-methylbutanamide (PubChem CID 1224411) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is N-[(4-ethylphenyl)carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)carbamothioyl]-3-methylbutanamide
PubChem CID1224411
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC NameN-[(4-ethylphenyl)carbamothioyl]-3-methylbutanamide
SMILESCCc1ccc(NC(=S)NC(=O)CC(C)C)cc1
InChIInChI=1S/C14H20N2OS/c1-4-11-5-7-12(8-6-11)15-14(18)16-13(17)9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H2,15,16,17,18)
InChIKeyBVQQYNJXBRAYGG-UHFFFAOYSA-N
XLogP3.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-[(4-ethylphenyl)carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[(4-ethylphenyl)carbamothioyl]-3-methylbutanamide (CID 1224411) is N-[(4-ethylphenyl)carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[(4-ethylphenyl)carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[(4-ethylphenyl)carbamothioyl]-3-methylbutanamide is CCc1ccc(NC(=S)NC(=O)CC(C)C)cc1.
What is the InChIKey of N-[(4-ethylphenyl)carbamothioyl]-3-methylbutanamide?
The InChIKey is BVQQYNJXBRAYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-4-11-5-7-12(8-6-11)15-14(18)16-13(17)9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H2,15,16,17,18).
What are the key properties of N-[(4-ethylphenyl)carbamothioyl]-3-methylbutanamide?
N-[(4-ethylphenyl)carbamothioyl]-3-methylbutanamide has a molecular weight of 264.39 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 1224411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).