N-(3-carbamothioylpentan-3-yl)-3,4,4-trimethylpentanamide

C14H28N2OS — CID 63834681

IUPACN-(3-carbamothioylpentan-3-yl)-3,4,4-trimethylpentanamide
SMILESCCC(CC)(NC(=O)CC(C)C(C)(C)C)C(N)=S
InChIInChI=1S/C14H28N2OS/c1-7-14(8-2,12(15)18)16-11(17)9-10(3)13(4,5)6/h10H,7-9H2,1-6H3,(H2,15,18)(H,16,17)
InChIKeyXLVDMRURBHYEKW-UHFFFAOYSA-N
MW272.46 g/mol
LogP3.02
Rot. Bonds6

About N-(3-carbamothioylpentan-3-yl)-3,4,4-trimethylpentanamide

N-(3-carbamothioylpentan-3-yl)-3,4,4-trimethylpentanamide (PubChem CID 63834681) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is N-(3-carbamothioylpentan-3-yl)-3,4,4-trimethylpentanamide.

Molecular Properties

Compound NameN-(3-carbamothioylpentan-3-yl)-3,4,4-trimethylpentanamide
PubChem CID63834681
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC NameN-(3-carbamothioylpentan-3-yl)-3,4,4-trimethylpentanamide
SMILESCCC(CC)(NC(=O)CC(C)C(C)(C)C)C(N)=S
InChIInChI=1S/C14H28N2OS/c1-7-14(8-2,12(15)18)16-11(17)9-10(3)13(4,5)6/h10H,7-9H2,1-6H3,(H2,15,18)(H,16,17)
InChIKeyXLVDMRURBHYEKW-UHFFFAOYSA-N
XLogP3.02
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(3-carbamothioylpentan-3-yl)-3,4,4-trimethylpentanamide 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

N-(4-aminobutan-2-yl)-3,4,4-trimethylpentanamide
CID 63832497
N-(1-hydroxy-3-methylpentan-3-yl)-3,4,4-trimethylpentanamide
CID 103945842
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,5,5-trimethylhexanamide
CID 61120416
N-(3-carbamothioylpentan-3-yl)-2-ethoxyacetamide
CID 61121561
N-[(2R)-1-aminopropan-2-yl]-3,4,4-trimethylpentanamide
CID 104873024
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methylpentanamide
CID 114874782
tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate
CID 61338393
3-(3-carbamothioylpentan-3-yl)-1,1-diethylurea
CID 79161961
2-carbamothioyl-2-ethyl-N-(2,3,3-trimethylbutyl)butanamide
CID 83143832
N-(1-amino-1-hydroxyiminopentan-2-yl)-3,4,4-trimethylpentanamide
CID 77009381
N-(1-carbamothioylcyclohexyl)-3,4,4-trimethylpentanamide
CID 63834334
N-(3-carbamothioylpentan-3-yl)-2-cycloheptylacetamide
CID 114457879

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylpentan-3-yl)-3,4,4-trimethylpentanamide?
The IUPAC name of N-(3-carbamothioylpentan-3-yl)-3,4,4-trimethylpentanamide (CID 63834681) is N-(3-carbamothioylpentan-3-yl)-3,4,4-trimethylpentanamide.
What is the SMILES notation for N-(3-carbamothioylpentan-3-yl)-3,4,4-trimethylpentanamide?
The canonical SMILES for N-(3-carbamothioylpentan-3-yl)-3,4,4-trimethylpentanamide is CCC(CC)(NC(=O)CC(C)C(C)(C)C)C(N)=S.
What is the InChIKey of N-(3-carbamothioylpentan-3-yl)-3,4,4-trimethylpentanamide?
The InChIKey is XLVDMRURBHYEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-7-14(8-2,12(15)18)16-11(17)9-10(3)13(4,5)6/h10H,7-9H2,1-6H3,(H2,15,18)(H,16,17).
What are the key properties of N-(3-carbamothioylpentan-3-yl)-3,4,4-trimethylpentanamide?
N-(3-carbamothioylpentan-3-yl)-3,4,4-trimethylpentanamide has a molecular weight of 272.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylpentan-3-yl)-3,4,4-trimethylpentanamide is sourced from PubChem (CID 63834681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).