3-(4-chlorophenyl)sulfanyl-N-(pentan-3-ylideneamino)propanamide

C14H19ClN2OS — CID 3485730

IUPAC3-(4-chlorophenyl)sulfanyl-N-(pentan-3-ylideneamino)propanamide
SMILESCCC(CC)=NNC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2OS/c1-3-12(4-2)16-17-14(18)9-10-19-13-7-5-11(15)6-8-13/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyAFULPGCAEGYQOW-UHFFFAOYSA-N
MW298.84 g/mol
LogP4.11
Rot. Bonds7

About 3-(4-chlorophenyl)sulfanyl-N-(pentan-3-ylideneamino)propanamide

3-(4-chlorophenyl)sulfanyl-N-(pentan-3-ylideneamino)propanamide (PubChem CID 3485730) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-(pentan-3-ylideneamino)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-(pentan-3-ylideneamino)propanamide
PubChem CID3485730
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-(pentan-3-ylideneamino)propanamide
SMILESCCC(CC)=NNC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2OS/c1-3-12(4-2)16-17-14(18)9-10-19-13-7-5-11(15)6-8-13/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyAFULPGCAEGYQOW-UHFFFAOYSA-N
XLogP4.11
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-(heptan-4-ylideneamino)acetamide
CID 7241820
3-(4-chlorophenyl)sulfanyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 9224495
3-(4-chlorophenyl)sulfanyl-N-(4,6-dimethylpyrimidin-2-yl)propanamide
CID 17257510
3-(4-chlorophenyl)sulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]propanamide
CID 3108759
3-(4-chlorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide
CID 79252540
N-(1-amino-2-methylpropan-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 119522821
3-(4-chlorophenyl)sulfanyl-N-(3-methyl-2-propan-2-ylbutyl)propanamide
CID 102914732
N-[3-(aminomethyl)pentan-3-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride
CID 119570011
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid
CID 61172556
3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119431353
2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 43091873
3-(4-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 883208

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(pentan-3-ylideneamino)propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(pentan-3-ylideneamino)propanamide (CID 3485730) is 3-(4-chlorophenyl)sulfanyl-N-(pentan-3-ylideneamino)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-(pentan-3-ylideneamino)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-(pentan-3-ylideneamino)propanamide is CCC(CC)=NNC(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-(pentan-3-ylideneamino)propanamide?
The InChIKey is AFULPGCAEGYQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-3-12(4-2)16-17-14(18)9-10-19-13-7-5-11(15)6-8-13/h5-8H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-(pentan-3-ylideneamino)propanamide?
3-(4-chlorophenyl)sulfanyl-N-(pentan-3-ylideneamino)propanamide has a molecular weight of 298.84 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-(pentan-3-ylideneamino)propanamide is sourced from PubChem (CID 3485730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).