3-(3-aminobutylsulfanyl)-N-(4-cyanophenyl)propanamide

C14H19N3OS — CID 66232376

IUPAC3-(3-aminobutylsulfanyl)-N-(4-cyanophenyl)propanamide
SMILESCC(N)CCSCCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H19N3OS/c1-11(16)6-8-19-9-7-14(18)17-13-4-2-12(10-15)3-5-13/h2-5,11H,6-9,16H2,1H3,(H,17,18)
InChIKeyYEVYHQUKIICLRL-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.36
Rot. Bonds7

About 3-(3-aminobutylsulfanyl)-N-(4-cyanophenyl)propanamide

3-(3-aminobutylsulfanyl)-N-(4-cyanophenyl)propanamide (PubChem CID 66232376) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-(3-aminobutylsulfanyl)-N-(4-cyanophenyl)propanamide.

Molecular Properties

Compound Name3-(3-aminobutylsulfanyl)-N-(4-cyanophenyl)propanamide
PubChem CID66232376
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3-(3-aminobutylsulfanyl)-N-(4-cyanophenyl)propanamide
SMILESCC(N)CCSCCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H19N3OS/c1-11(16)6-8-19-9-7-14(18)17-13-4-2-12(10-15)3-5-13/h2-5,11H,6-9,16H2,1H3,(H,17,18)
InChIKeyYEVYHQUKIICLRL-UHFFFAOYSA-N
XLogP2.36
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(4-cyanophenyl)pentanediamide
CID 730657
6-amino-N-(4-cyanophenyl)-2-methylheptanamide
CID 65293297
N-(4-cyanophenyl)-4-(2-methylsulfonylethylsulfanyl)butanamide
CID 63658851
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
N-(4-cyanophenyl)pentanamide
CID 2162994
3-(3-aminobutylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 66234179
4-amino-N-(4-cyanophenyl)-3-methylbutanamide
CID 81070999
3-(2-aminopropylsulfanyl)-N-phenylpropanamide
CID 66220664
N-(4-cyanophenyl)-4-[methyl(2-methylpropyl)amino]butanamide
CID 43272096
N-(4-cyanophenyl)-3-(4-methylpentoxy)propanamide
CID 29001602
methyl 4-(4-cyanoanilino)-4-oxobutanoate
CID 721957
N-(4-cyanophenyl)-N'-propan-2-ylpropanediamide
CID 108940955

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminobutylsulfanyl)-N-(4-cyanophenyl)propanamide?
The IUPAC name of 3-(3-aminobutylsulfanyl)-N-(4-cyanophenyl)propanamide (CID 66232376) is 3-(3-aminobutylsulfanyl)-N-(4-cyanophenyl)propanamide.
What is the SMILES notation for 3-(3-aminobutylsulfanyl)-N-(4-cyanophenyl)propanamide?
The canonical SMILES for 3-(3-aminobutylsulfanyl)-N-(4-cyanophenyl)propanamide is CC(N)CCSCCC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 3-(3-aminobutylsulfanyl)-N-(4-cyanophenyl)propanamide?
The InChIKey is YEVYHQUKIICLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-11(16)6-8-19-9-7-14(18)17-13-4-2-12(10-15)3-5-13/h2-5,11H,6-9,16H2,1H3,(H,17,18).
What are the key properties of 3-(3-aminobutylsulfanyl)-N-(4-cyanophenyl)propanamide?
3-(3-aminobutylsulfanyl)-N-(4-cyanophenyl)propanamide has a molecular weight of 277.39 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminobutylsulfanyl)-N-(4-cyanophenyl)propanamide is sourced from PubChem (CID 66232376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).