N-[ethyl(phenyl)carbamothioyl]-3-methylbut-2-enamide

C14H18N2OS — CID 5064193

IUPACN-[ethyl(phenyl)carbamothioyl]-3-methylbut-2-enamide
SMILESCCN(C(=S)NC(=O)C=C(C)C)c1ccccc1
InChIInChI=1S/C14H18N2OS/c1-4-16(12-8-6-5-7-9-12)14(18)15-13(17)10-11(2)3/h5-10H,4H2,1-3H3,(H,15,17,18)
InChIKeyCAWHDRQFMVLMGW-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.88
Rot. Bonds3

About N-[ethyl(phenyl)carbamothioyl]-3-methylbut-2-enamide

N-[ethyl(phenyl)carbamothioyl]-3-methylbut-2-enamide (PubChem CID 5064193) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is N-[ethyl(phenyl)carbamothioyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[ethyl(phenyl)carbamothioyl]-3-methylbut-2-enamide
PubChem CID5064193
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC NameN-[ethyl(phenyl)carbamothioyl]-3-methylbut-2-enamide
SMILESCCN(C(=S)NC(=O)C=C(C)C)c1ccccc1
InChIInChI=1S/C14H18N2OS/c1-4-16(12-8-6-5-7-9-12)14(18)15-13(17)10-11(2)3/h5-10H,4H2,1-3H3,(H,15,17,18)
InChIKeyCAWHDRQFMVLMGW-UHFFFAOYSA-N
XLogP2.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[ethyl(phenyl)carbamothioyl]-3-methylbut-2-enamide?
The IUPAC name of N-[ethyl(phenyl)carbamothioyl]-3-methylbut-2-enamide (CID 5064193) is N-[ethyl(phenyl)carbamothioyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[ethyl(phenyl)carbamothioyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[ethyl(phenyl)carbamothioyl]-3-methylbut-2-enamide is CCN(C(=S)NC(=O)C=C(C)C)c1ccccc1.
What is the InChIKey of N-[ethyl(phenyl)carbamothioyl]-3-methylbut-2-enamide?
The InChIKey is CAWHDRQFMVLMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-4-16(12-8-6-5-7-9-12)14(18)15-13(17)10-11(2)3/h5-10H,4H2,1-3H3,(H,15,17,18).
What are the key properties of N-[ethyl(phenyl)carbamothioyl]-3-methylbut-2-enamide?
N-[ethyl(phenyl)carbamothioyl]-3-methylbut-2-enamide has a molecular weight of 262.38 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethyl(phenyl)carbamothioyl]-3-methylbut-2-enamide is sourced from PubChem (CID 5064193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).