N-(2-phenylethylcarbamothioyl)heptanamide

C16H24N2OS — CID 54789032

IUPACN-(2-phenylethylcarbamothioyl)heptanamide
SMILESCCCCCCC(=O)NC(=S)NCCc1ccccc1
InChIInChI=1S/C16H24N2OS/c1-2-3-4-8-11-15(19)18-16(20)17-13-12-14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H2,17,18,19,20)
InChIKeyXDNXZJRGKFIJNJ-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.19
Rot. Bonds8

About N-(2-phenylethylcarbamothioyl)heptanamide

N-(2-phenylethylcarbamothioyl)heptanamide (PubChem CID 54789032) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is N-(2-phenylethylcarbamothioyl)heptanamide.

Molecular Properties

Compound NameN-(2-phenylethylcarbamothioyl)heptanamide
PubChem CID54789032
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC NameN-(2-phenylethylcarbamothioyl)heptanamide
SMILESCCCCCCC(=O)NC(=S)NCCc1ccccc1
InChIInChI=1S/C16H24N2OS/c1-2-3-4-8-11-15(19)18-16(20)17-13-12-14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H2,17,18,19,20)
InChIKeyXDNXZJRGKFIJNJ-UHFFFAOYSA-N
XLogP3.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.19
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

N-(2-phenylethylcarbamothioyl)butanamide
CID 5209312
2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate
CID 4947100
N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide
CID 2301863
(9Z,12Z)-N-(2-phenylethyl)octadeca-9,12-dienamide
CID 162516977
N-(2-phenylacetyl)octadecanamide
CID 175258087
N-(4-phenylbutyl)hexanamide
CID 4985988
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide
CID 17130350
N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide
CID 19187738
N-[3-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]octanamide
CID 42703705
(3R)-3-methyl-3-(octanoylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 162388155

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethylcarbamothioyl)heptanamide?
The IUPAC name of N-(2-phenylethylcarbamothioyl)heptanamide (CID 54789032) is N-(2-phenylethylcarbamothioyl)heptanamide.
What is the SMILES notation for N-(2-phenylethylcarbamothioyl)heptanamide?
The canonical SMILES for N-(2-phenylethylcarbamothioyl)heptanamide is CCCCCCC(=O)NC(=S)NCCc1ccccc1.
What is the InChIKey of N-(2-phenylethylcarbamothioyl)heptanamide?
The InChIKey is XDNXZJRGKFIJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-2-3-4-8-11-15(19)18-16(20)17-13-12-14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H2,17,18,19,20).
What are the key properties of N-(2-phenylethylcarbamothioyl)heptanamide?
N-(2-phenylethylcarbamothioyl)heptanamide has a molecular weight of 292.45 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethylcarbamothioyl)heptanamide is sourced from PubChem (CID 54789032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).