N-(4-acetamidophenyl)-2-(3-cyanopropylsulfanyl)acetamide

C14H17N3O2S — CID 82531341

IUPACN-(4-acetamidophenyl)-2-(3-cyanopropylsulfanyl)acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSCCCC#N)cc1
InChIInChI=1S/C14H17N3O2S/c1-11(18)16-12-4-6-13(7-5-12)17-14(19)10-20-9-3-2-8-15/h4-7H,2-3,9-10H2,1H3,(H,16,18)(H,17,19)
InChIKeyBSLNFTWGIMVVQV-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.62
Rot. Bonds7

About N-(4-acetamidophenyl)-2-(3-cyanopropylsulfanyl)acetamide

N-(4-acetamidophenyl)-2-(3-cyanopropylsulfanyl)acetamide (PubChem CID 82531341) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-(3-cyanopropylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-(3-cyanopropylsulfanyl)acetamide
PubChem CID82531341
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-(4-acetamidophenyl)-2-(3-cyanopropylsulfanyl)acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSCCCC#N)cc1
InChIInChI=1S/C14H17N3O2S/c1-11(18)16-12-4-6-13(7-5-12)17-14(19)10-20-9-3-2-8-15/h4-7H,2-3,9-10H2,1H3,(H,16,18)(H,17,19)
InChIKeyBSLNFTWGIMVVQV-UHFFFAOYSA-N
XLogP2.62
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.62
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-(4-tert-butylphenyl)-2-(2-cyanoethylsulfanyl)acetamide
CID 82531496
2-(3-cyanopropylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 96695118
N-(3-acetamidophenyl)-2-butylsulfanylacetamide
CID 31858519
2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
CID 47166085
2-(2-hydroxyethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
CID 43392397
N-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)acetamide
CID 82181411
2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide
CID 126713457
2-(3-cyanopropylsulfanyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 82531236
N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide
CID 43071670
N-[4-(3-cyanopropanoyl)phenyl]acetamide
CID 2807363
N-[4-(2-butylsulfanylacetyl)phenyl]acetamide
CID 71201159
ethyl 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylacetate
CID 4215614

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-(3-cyanopropylsulfanyl)acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-(3-cyanopropylsulfanyl)acetamide (CID 82531341) is N-(4-acetamidophenyl)-2-(3-cyanopropylsulfanyl)acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-(3-cyanopropylsulfanyl)acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-(3-cyanopropylsulfanyl)acetamide is CC(=O)Nc1ccc(NC(=O)CSCCCC#N)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-(3-cyanopropylsulfanyl)acetamide?
The InChIKey is BSLNFTWGIMVVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-11(18)16-12-4-6-13(7-5-12)17-14(19)10-20-9-3-2-8-15/h4-7H,2-3,9-10H2,1H3,(H,16,18)(H,17,19).
What are the key properties of N-(4-acetamidophenyl)-2-(3-cyanopropylsulfanyl)acetamide?
N-(4-acetamidophenyl)-2-(3-cyanopropylsulfanyl)acetamide has a molecular weight of 291.38 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-(3-cyanopropylsulfanyl)acetamide is sourced from PubChem (CID 82531341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).