N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide

C14H18N2OS — CID 28887997

IUPACN-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide
SMILESCC(C)CSCCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C14H18N2OS/c1-11(2)10-18-7-6-14(17)16-13-5-3-4-12(8-13)9-15/h3-5,8,11H,6-7,10H2,1-2H3,(H,16,17)
InChIKeySWYPCVWPZBAPDF-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.28
Rot. Bonds6

About N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide

N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide (PubChem CID 28887997) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide
PubChem CID28887997
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC NameN-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide
SMILESCC(C)CSCCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C14H18N2OS/c1-11(2)10-18-7-6-14(17)16-13-5-3-4-12(8-13)9-15/h3-5,8,11H,6-7,10H2,1-2H3,(H,16,17)
InChIKeySWYPCVWPZBAPDF-UHFFFAOYSA-N
XLogP3.28
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982247
N-(3-cyanophenyl)-3-(3-methylbutan-2-ylsulfanyl)propanamide
CID 103706215
4-butylsulfanyl-N-(3-cyanophenyl)butanamide
CID 43615804
methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate
CID 43617799
N-(3-cyanophenyl)octanamide
CID 4958584
N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide
CID 43446104
N-(3-cyanophenyl)-3-[methyl(2-propan-2-yloxyethyl)amino]propanamide
CID 80712090
ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate
CID 43618394
3-(tert-butylamino)-N-(3-cyanophenyl)propanamide
CID 60716477
N'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide
CID 108951873
N-(3-cyanophenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695469
3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide
CID 62647174

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide?
The IUPAC name of N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide (CID 28887997) is N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide.
What is the SMILES notation for N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide?
The canonical SMILES for N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide is CC(C)CSCCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide?
The InChIKey is SWYPCVWPZBAPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-11(2)10-18-7-6-14(17)16-13-5-3-4-12(8-13)9-15/h3-5,8,11H,6-7,10H2,1-2H3,(H,16,17).
What are the key properties of N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide?
N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide has a molecular weight of 262.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide is sourced from PubChem (CID 28887997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).