N-(cyanomethyl)-3-(2-methylpropylsulfanyl)-2-(2-methylpropylsulfanylmethyl)propanamide

C14H26N2OS2 — CID 22054078

IUPACN-(cyanomethyl)-3-(2-methylpropylsulfanyl)-2-(2-methylpropylsulfanylmethyl)propanamide
SMILESCC(C)CSCC(CSCC(C)C)C(=O)NCC#N
InChIInChI=1S/C14H26N2OS2/c1-11(2)7-18-9-13(10-19-8-12(3)4)14(17)16-6-5-15/h11-13H,6-10H2,1-4H3,(H,16,17)
InChIKeyNCWCUWHIQSPBLY-UHFFFAOYSA-N
MW302.51 g/mol
LogP3.02
Rot. Bonds10

About N-(cyanomethyl)-3-(2-methylpropylsulfanyl)-2-(2-methylpropylsulfanylmethyl)propanamide

N-(cyanomethyl)-3-(2-methylpropylsulfanyl)-2-(2-methylpropylsulfanylmethyl)propanamide (PubChem CID 22054078) has the molecular formula C14H26N2OS2 and a molecular weight of 302.51 g/mol. Its IUPAC name is N-(cyanomethyl)-3-(2-methylpropylsulfanyl)-2-(2-methylpropylsulfanylmethyl)propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-(2-methylpropylsulfanyl)-2-(2-methylpropylsulfanylmethyl)propanamide
PubChem CID22054078
Molecular FormulaC14H26N2OS2
Molecular Weight302.51 g/mol
Exact Mass302.15
IUPAC NameN-(cyanomethyl)-3-(2-methylpropylsulfanyl)-2-(2-methylpropylsulfanylmethyl)propanamide
SMILESCC(C)CSCC(CSCC(C)C)C(=O)NCC#N
InChIInChI=1S/C14H26N2OS2/c1-11(2)7-18-9-13(10-19-8-12(3)4)14(17)16-6-5-15/h11-13H,6-10H2,1-4H3,(H,16,17)
InChIKeyNCWCUWHIQSPBLY-UHFFFAOYSA-N
XLogP3.02
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-(2-methylpropylsulfanyl)-2-(2-methylpropylsulfanylmethyl)propanamide?
The IUPAC name of N-(cyanomethyl)-3-(2-methylpropylsulfanyl)-2-(2-methylpropylsulfanylmethyl)propanamide (CID 22054078) is N-(cyanomethyl)-3-(2-methylpropylsulfanyl)-2-(2-methylpropylsulfanylmethyl)propanamide.
What is the SMILES notation for N-(cyanomethyl)-3-(2-methylpropylsulfanyl)-2-(2-methylpropylsulfanylmethyl)propanamide?
The canonical SMILES for N-(cyanomethyl)-3-(2-methylpropylsulfanyl)-2-(2-methylpropylsulfanylmethyl)propanamide is CC(C)CSCC(CSCC(C)C)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-3-(2-methylpropylsulfanyl)-2-(2-methylpropylsulfanylmethyl)propanamide?
The InChIKey is NCWCUWHIQSPBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2OS2/c1-11(2)7-18-9-13(10-19-8-12(3)4)14(17)16-6-5-15/h11-13H,6-10H2,1-4H3,(H,16,17).
What are the key properties of N-(cyanomethyl)-3-(2-methylpropylsulfanyl)-2-(2-methylpropylsulfanylmethyl)propanamide?
N-(cyanomethyl)-3-(2-methylpropylsulfanyl)-2-(2-methylpropylsulfanylmethyl)propanamide has a molecular weight of 302.51 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-(2-methylpropylsulfanyl)-2-(2-methylpropylsulfanylmethyl)propanamide is sourced from PubChem (CID 22054078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).