N-(2-cyanoethyl)-N-propan-2-ylthiane-2-carboxamide

C12H20N2OS — CID 80593789

IUPACN-(2-cyanoethyl)-N-propan-2-ylthiane-2-carboxamide
SMILESCC(C)N(CCC#N)C(=O)C1CCCCS1
InChIInChI=1S/C12H20N2OS/c1-10(2)14(8-5-7-13)12(15)11-6-3-4-9-16-11/h10-11H,3-6,8-9H2,1-2H3
InChIKeyTWEHJBKYUJDHMV-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.42
Rot. Bonds4

About N-(2-cyanoethyl)-N-propan-2-ylthiane-2-carboxamide

N-(2-cyanoethyl)-N-propan-2-ylthiane-2-carboxamide (PubChem CID 80593789) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-propan-2-ylthiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-propan-2-ylthiane-2-carboxamide
PubChem CID80593789
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC NameN-(2-cyanoethyl)-N-propan-2-ylthiane-2-carboxamide
SMILESCC(C)N(CCC#N)C(=O)C1CCCCS1
InChIInChI=1S/C12H20N2OS/c1-10(2)14(8-5-7-13)12(15)11-6-3-4-9-16-11/h10-11H,3-6,8-9H2,1-2H3
InChIKeyTWEHJBKYUJDHMV-UHFFFAOYSA-N
XLogP2.42
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-propan-2-ylthiane-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-propan-2-ylthiane-2-carboxamide (CID 80593789) is N-(2-cyanoethyl)-N-propan-2-ylthiane-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-propan-2-ylthiane-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-propan-2-ylthiane-2-carboxamide is CC(C)N(CCC#N)C(=O)C1CCCCS1.
What is the InChIKey of N-(2-cyanoethyl)-N-propan-2-ylthiane-2-carboxamide?
The InChIKey is TWEHJBKYUJDHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-10(2)14(8-5-7-13)12(15)11-6-3-4-9-16-11/h10-11H,3-6,8-9H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-propan-2-ylthiane-2-carboxamide?
N-(2-cyanoethyl)-N-propan-2-ylthiane-2-carboxamide has a molecular weight of 240.37 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-propan-2-ylthiane-2-carboxamide is sourced from PubChem (CID 80593789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).