N-(4-isothiocyanatobutyl)-3-phenylpropanamide

C14H18N2OS — CID 155566445

IUPACN-(4-isothiocyanatobutyl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCCCCN=C=S
InChIInChI=1S/C14H18N2OS/c17-14(16-11-5-4-10-15-12-18)9-8-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2,(H,16,17)
InChIKeyIXGHULSODBUCHU-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.62
Rot. Bonds8

About N-(4-isothiocyanatobutyl)-3-phenylpropanamide

N-(4-isothiocyanatobutyl)-3-phenylpropanamide (PubChem CID 155566445) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is N-(4-isothiocyanatobutyl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(4-isothiocyanatobutyl)-3-phenylpropanamide
PubChem CID155566445
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC NameN-(4-isothiocyanatobutyl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCCCCN=C=S
InChIInChI=1S/C14H18N2OS/c17-14(16-11-5-4-10-15-12-18)9-8-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2,(H,16,17)
InChIKeyIXGHULSODBUCHU-UHFFFAOYSA-N
XLogP2.62
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-azidopropyl)-3-phenylpropanamide
CID 61344003
1-benzyl-3-(4-isothiocyanatobutyl)urea
CID 155519311
N-(4-azidobutyl)-4-phenylbutanamide
CID 114182194
N-[2-(4-aminophenyl)ethyl]-3-phenylpropanamide
CID 39367183
3-(3-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 1407340
N-[2-(3-phenylpropanoylamino)ethyl]butanamide
CID 108573772
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
N-(3-phenylpropyl)-3-sulfanylpropanamide
CID 107023597
N-(4-phenylbutyl)hexanamide
CID 4985988
3-(3-aminophenyl)-N-(3-phenylpropyl)propanamide
CID 28713423
7-[3-(4-methylphenyl)propanoylamino]heptanoic acid
CID 43359020

Frequently Asked Questions

What is the IUPAC name of N-(4-isothiocyanatobutyl)-3-phenylpropanamide?
The IUPAC name of N-(4-isothiocyanatobutyl)-3-phenylpropanamide (CID 155566445) is N-(4-isothiocyanatobutyl)-3-phenylpropanamide.
What is the SMILES notation for N-(4-isothiocyanatobutyl)-3-phenylpropanamide?
The canonical SMILES for N-(4-isothiocyanatobutyl)-3-phenylpropanamide is O=C(CCc1ccccc1)NCCCCN=C=S.
What is the InChIKey of N-(4-isothiocyanatobutyl)-3-phenylpropanamide?
The InChIKey is IXGHULSODBUCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c17-14(16-11-5-4-10-15-12-18)9-8-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2,(H,16,17).
What are the key properties of N-(4-isothiocyanatobutyl)-3-phenylpropanamide?
N-(4-isothiocyanatobutyl)-3-phenylpropanamide has a molecular weight of 262.38 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isothiocyanatobutyl)-3-phenylpropanamide is sourced from PubChem (CID 155566445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).