3-(cyanomethylsulfanyl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]-N-propan-2-ylbenzamide

C17H22N2OS — CID 96558987

IUPAC3-(cyanomethylsulfanyl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(C[C@H]1C[C@H]1C)C(=O)c1cccc(SCC#N)c1
InChIInChI=1S/C17H22N2OS/c1-12(2)19(11-15-9-13(15)3)17(20)14-5-4-6-16(10-14)21-8-7-18/h4-6,10,12-13,15H,8-9,11H2,1-3H3/t13-,15-/m1/s1
InChIKeyGSEHIDLQMAOMTK-UKRRQHHQSA-N
MW302.44 g/mol
LogP3.81
Rot. Bonds6

About 3-(cyanomethylsulfanyl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]-N-propan-2-ylbenzamide

3-(cyanomethylsulfanyl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]-N-propan-2-ylbenzamide (PubChem CID 96558987) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-(cyanomethylsulfanyl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-(cyanomethylsulfanyl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]-N-propan-2-ylbenzamide
PubChem CID96558987
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name3-(cyanomethylsulfanyl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(C[C@H]1C[C@H]1C)C(=O)c1cccc(SCC#N)c1
InChIInChI=1S/C17H22N2OS/c1-12(2)19(11-15-9-13(15)3)17(20)14-5-4-6-16(10-14)21-8-7-18/h4-6,10,12-13,15H,8-9,11H2,1-3H3/t13-,15-/m1/s1
InChIKeyGSEHIDLQMAOMTK-UKRRQHHQSA-N
XLogP3.81
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethylsulfanyl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-(cyanomethylsulfanyl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]-N-propan-2-ylbenzamide (CID 96558987) is 3-(cyanomethylsulfanyl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-(cyanomethylsulfanyl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-(cyanomethylsulfanyl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]-N-propan-2-ylbenzamide is CC(C)N(C[C@H]1C[C@H]1C)C(=O)c1cccc(SCC#N)c1.
What is the InChIKey of 3-(cyanomethylsulfanyl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is GSEHIDLQMAOMTK-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-12(2)19(11-15-9-13(15)3)17(20)14-5-4-6-16(10-14)21-8-7-18/h4-6,10,12-13,15H,8-9,11H2,1-3H3/t13-,15-/m1/s1.
What are the key properties of 3-(cyanomethylsulfanyl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]-N-propan-2-ylbenzamide?
3-(cyanomethylsulfanyl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 302.44 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethylsulfanyl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 96558987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).