2-(3-cyanopropylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide

C18H26N2OS — CID 96695118

IUPAC2-(3-cyanopropylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CSCCCC#N
InChIInChI=1S/C18H26N2OS/c1-13(2)15-8-7-9-16(14(3)4)18(15)20-17(21)12-22-11-6-5-10-19/h7-9,13-14H,5-6,11-12H2,1-4H3,(H,20,21)
InChIKeyZVHFQCVWNRFSTI-UHFFFAOYSA-N
MW318.49 g/mol
LogP4.91
Rot. Bonds8

About 2-(3-cyanopropylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide

2-(3-cyanopropylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 96695118) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is 2-(3-cyanopropylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-cyanopropylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID96695118
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name2-(3-cyanopropylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CSCCCC#N
InChIInChI=1S/C18H26N2OS/c1-13(2)15-8-7-9-16(14(3)4)18(15)20-17(21)12-22-11-6-5-10-19/h7-9,13-14H,5-6,11-12H2,1-4H3,(H,20,21)
InChIKeyZVHFQCVWNRFSTI-UHFFFAOYSA-N
XLogP4.91
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 54.91
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-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide
CID 15817217
2-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 7574872
N-(4-acetamidophenyl)-2-(3-cyanopropylsulfanyl)acetamide
CID 82531341
N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide
CID 19002325
2-butylsulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 112781301
N-[2,6-di(propan-2-yl)phenyl]-2-(furan-2-ylmethylsulfanyl)acetamide
CID 112780802
2-cyano-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 3634082
2-chloro-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 2363774
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 40552208
2-(2-cyanoethylsulfonyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 96694733
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
N-[2,6-di(propan-2-yl)phenyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 110689940

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanopropylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of 2-(3-cyanopropylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide (CID 96695118) is 2-(3-cyanopropylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(3-cyanopropylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(3-cyanopropylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cccc(C(C)C)c1NC(=O)CSCCCC#N.
What is the InChIKey of 2-(3-cyanopropylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is ZVHFQCVWNRFSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-13(2)15-8-7-9-16(14(3)4)18(15)20-17(21)12-22-11-6-5-10-19/h7-9,13-14H,5-6,11-12H2,1-4H3,(H,20,21).
What are the key properties of 2-(3-cyanopropylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide?
2-(3-cyanopropylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 318.49 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanopropylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 96695118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).