2-carbamothioyl-2-ethyl-N-(5-methylhexyl)butanamide

C14H28N2OS — CID 115325676

IUPAC2-carbamothioyl-2-ethyl-N-(5-methylhexyl)butanamide
SMILESCCC(CC)(C(=O)NCCCCC(C)C)C(N)=S
InChIInChI=1S/C14H28N2OS/c1-5-14(6-2,12(15)18)13(17)16-10-8-7-9-11(3)4/h11H,5-10H2,1-4H3,(H2,15,18)(H,16,17)
InChIKeyLGVWGPYHUAZRTO-UHFFFAOYSA-N
MW272.46 g/mol
LogP3.02
Rot. Bonds9

About 2-carbamothioyl-2-ethyl-N-(5-methylhexyl)butanamide

2-carbamothioyl-2-ethyl-N-(5-methylhexyl)butanamide (PubChem CID 115325676) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is 2-carbamothioyl-2-ethyl-N-(5-methylhexyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-2-ethyl-N-(5-methylhexyl)butanamide
PubChem CID115325676
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name2-carbamothioyl-2-ethyl-N-(5-methylhexyl)butanamide
SMILESCCC(CC)(C(=O)NCCCCC(C)C)C(N)=S
InChIInChI=1S/C14H28N2OS/c1-5-14(6-2,12(15)18)13(17)16-10-8-7-9-11(3)4/h11H,5-10H2,1-4H3,(H2,15,18)(H,16,17)
InChIKeyLGVWGPYHUAZRTO-UHFFFAOYSA-N
XLogP3.02
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioyl-N-(4-methylpentyl)-2-propylpentanamide
CID 63004557
2-carbamothioyl-2-ethyl-N-(3-methylsulfanylpropyl)butanamide
CID 63960224
2-carbamothioyl-2-ethyl-N-(2,3,3-trimethylbutyl)butanamide
CID 83143832
2-hydroxy-2-methyl-N-(5-methylhexyl)propanamide
CID 103430276
3-amino-2,2,3-trimethyl-N-(7-methyloctyl)butanamide
CID 65269830
2,2,2-trifluoro-N-(7-methyloctyl)acetamide
CID 62491646
2-carbamothioyl-N-[2-(2,2-difluoroethoxy)ethyl]-2-ethylbutanamide
CID 114127743
2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide
CID 107815236
2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]-2-ethylbutanamide
CID 106338832
3-amino-2-methyl-N-(4-methylpentyl)-3-sulfanylidenepropanamide
CID 63004736
3,3,3-trifluoro-2,2-dimethyl-N-(11-methyldodecyl)propanamide
CID 170026598
2-hydroxy-2-methyl-N-(4-methylpentyl)propanamide
CID 104936584

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-2-ethyl-N-(5-methylhexyl)butanamide?
The IUPAC name of 2-carbamothioyl-2-ethyl-N-(5-methylhexyl)butanamide (CID 115325676) is 2-carbamothioyl-2-ethyl-N-(5-methylhexyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-2-ethyl-N-(5-methylhexyl)butanamide?
The canonical SMILES for 2-carbamothioyl-2-ethyl-N-(5-methylhexyl)butanamide is CCC(CC)(C(=O)NCCCCC(C)C)C(N)=S.
What is the InChIKey of 2-carbamothioyl-2-ethyl-N-(5-methylhexyl)butanamide?
The InChIKey is LGVWGPYHUAZRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-5-14(6-2,12(15)18)13(17)16-10-8-7-9-11(3)4/h11H,5-10H2,1-4H3,(H2,15,18)(H,16,17).
What are the key properties of 2-carbamothioyl-2-ethyl-N-(5-methylhexyl)butanamide?
2-carbamothioyl-2-ethyl-N-(5-methylhexyl)butanamide has a molecular weight of 272.46 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-2-ethyl-N-(5-methylhexyl)butanamide is sourced from PubChem (CID 115325676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).