2-cyano-N,N-dimethyl-5-propan-2-ylsulfanyl-1,3-dithiane-2-carboxamide

C11H18N2OS3 — CID 14655679

IUPAC2-cyano-N,N-dimethyl-5-propan-2-ylsulfanyl-1,3-dithiane-2-carboxamide
SMILESCC(C)SC1CSC(C#N)(C(=O)N(C)C)SC1
InChIInChI=1S/C11H18N2OS3/c1-8(2)17-9-5-15-11(7-12,16-6-9)10(14)13(3)4/h8-9H,5-6H2,1-4H3
InChIKeyAEKKKFPZEDQFBF-UHFFFAOYSA-N
MW290.48 g/mol
LogP2.28
Rot. Bonds3

About 2-cyano-N,N-dimethyl-5-propan-2-ylsulfanyl-1,3-dithiane-2-carboxamide

2-cyano-N,N-dimethyl-5-propan-2-ylsulfanyl-1,3-dithiane-2-carboxamide (PubChem CID 14655679) has the molecular formula C11H18N2OS3 and a molecular weight of 290.48 g/mol. Its IUPAC name is 2-cyano-N,N-dimethyl-5-propan-2-ylsulfanyl-1,3-dithiane-2-carboxamide.

Molecular Properties

Compound Name2-cyano-N,N-dimethyl-5-propan-2-ylsulfanyl-1,3-dithiane-2-carboxamide
PubChem CID14655679
Molecular FormulaC11H18N2OS3
Molecular Weight290.48 g/mol
Exact Mass290.06
IUPAC Name2-cyano-N,N-dimethyl-5-propan-2-ylsulfanyl-1,3-dithiane-2-carboxamide
SMILESCC(C)SC1CSC(C#N)(C(=O)N(C)C)SC1
InChIInChI=1S/C11H18N2OS3/c1-8(2)17-9-5-15-11(7-12,16-6-9)10(14)13(3)4/h8-9H,5-6H2,1-4H3
InChIKeyAEKKKFPZEDQFBF-UHFFFAOYSA-N
XLogP2.28
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N,N-dimethyl-5-propan-2-ylsulfanyl-1,3-dithiane-2-carboxamide?
The IUPAC name of 2-cyano-N,N-dimethyl-5-propan-2-ylsulfanyl-1,3-dithiane-2-carboxamide (CID 14655679) is 2-cyano-N,N-dimethyl-5-propan-2-ylsulfanyl-1,3-dithiane-2-carboxamide.
What is the SMILES notation for 2-cyano-N,N-dimethyl-5-propan-2-ylsulfanyl-1,3-dithiane-2-carboxamide?
The canonical SMILES for 2-cyano-N,N-dimethyl-5-propan-2-ylsulfanyl-1,3-dithiane-2-carboxamide is CC(C)SC1CSC(C#N)(C(=O)N(C)C)SC1.
What is the InChIKey of 2-cyano-N,N-dimethyl-5-propan-2-ylsulfanyl-1,3-dithiane-2-carboxamide?
The InChIKey is AEKKKFPZEDQFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS3/c1-8(2)17-9-5-15-11(7-12,16-6-9)10(14)13(3)4/h8-9H,5-6H2,1-4H3.
What are the key properties of 2-cyano-N,N-dimethyl-5-propan-2-ylsulfanyl-1,3-dithiane-2-carboxamide?
2-cyano-N,N-dimethyl-5-propan-2-ylsulfanyl-1,3-dithiane-2-carboxamide has a molecular weight of 290.48 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N,N-dimethyl-5-propan-2-ylsulfanyl-1,3-dithiane-2-carboxamide is sourced from PubChem (CID 14655679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).