N-(2-cyanoethyl)-N-propan-2-yl-2-sulfanylpropanamide

C9H16N2OS — CID 107026385

IUPACN-(2-cyanoethyl)-N-propan-2-yl-2-sulfanylpropanamide
SMILESCC(S)C(=O)N(CCC#N)C(C)C
InChIInChI=1S/C9H16N2OS/c1-7(2)11(6-4-5-10)9(12)8(3)13/h7-8,13H,4,6H2,1-3H3
InChIKeySFLKJTVDMVNAMH-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.46
Rot. Bonds4

About N-(2-cyanoethyl)-N-propan-2-yl-2-sulfanylpropanamide

N-(2-cyanoethyl)-N-propan-2-yl-2-sulfanylpropanamide (PubChem CID 107026385) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-propan-2-yl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-propan-2-yl-2-sulfanylpropanamide
PubChem CID107026385
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC NameN-(2-cyanoethyl)-N-propan-2-yl-2-sulfanylpropanamide
SMILESCC(S)C(=O)N(CCC#N)C(C)C
InChIInChI=1S/C9H16N2OS/c1-7(2)11(6-4-5-10)9(12)8(3)13/h7-8,13H,4,6H2,1-3H3
InChIKeySFLKJTVDMVNAMH-UHFFFAOYSA-N
XLogP1.46
TPSA44.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-propan-2-yl-2-sulfanylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-N-propan-2-yl-2-sulfanylpropanamide (CID 107026385) is N-(2-cyanoethyl)-N-propan-2-yl-2-sulfanylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-propan-2-yl-2-sulfanylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-propan-2-yl-2-sulfanylpropanamide is CC(S)C(=O)N(CCC#N)C(C)C.
What is the InChIKey of N-(2-cyanoethyl)-N-propan-2-yl-2-sulfanylpropanamide?
The InChIKey is SFLKJTVDMVNAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-7(2)11(6-4-5-10)9(12)8(3)13/h7-8,13H,4,6H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-N-propan-2-yl-2-sulfanylpropanamide?
N-(2-cyanoethyl)-N-propan-2-yl-2-sulfanylpropanamide has a molecular weight of 200.31 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-propan-2-yl-2-sulfanylpropanamide is sourced from PubChem (CID 107026385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).