2-cyano-5-(dimethylamino)-N,N-di(propan-2-yl)-1,3-dithiane-2-carboxamide

C14H25N3OS2 — CID 13335499

IUPAC2-cyano-5-(dimethylamino)-N,N-di(propan-2-yl)-1,3-dithiane-2-carboxamide
SMILESCC(C)N(C(=O)C1(C#N)SCC(N(C)C)CS1)C(C)C
InChIInChI=1S/C14H25N3OS2/c1-10(2)17(11(3)4)13(18)14(9-15)19-7-12(8-20-14)16(5)6/h10-12H,7-8H2,1-6H3
InChIKeyJQKRVKUVARABNK-UHFFFAOYSA-N
MW315.51 g/mol
LogP2.26
Rot. Bonds4

About 2-cyano-5-(dimethylamino)-N,N-di(propan-2-yl)-1,3-dithiane-2-carboxamide

2-cyano-5-(dimethylamino)-N,N-di(propan-2-yl)-1,3-dithiane-2-carboxamide (PubChem CID 13335499) has the molecular formula C14H25N3OS2 and a molecular weight of 315.51 g/mol. Its IUPAC name is 2-cyano-5-(dimethylamino)-N,N-di(propan-2-yl)-1,3-dithiane-2-carboxamide.

Molecular Properties

Compound Name2-cyano-5-(dimethylamino)-N,N-di(propan-2-yl)-1,3-dithiane-2-carboxamide
PubChem CID13335499
Molecular FormulaC14H25N3OS2
Molecular Weight315.51 g/mol
Exact Mass315.14
IUPAC Name2-cyano-5-(dimethylamino)-N,N-di(propan-2-yl)-1,3-dithiane-2-carboxamide
SMILESCC(C)N(C(=O)C1(C#N)SCC(N(C)C)CS1)C(C)C
InChIInChI=1S/C14H25N3OS2/c1-10(2)17(11(3)4)13(18)14(9-15)19-7-12(8-20-14)16(5)6/h10-12H,7-8H2,1-6H3
InChIKeyJQKRVKUVARABNK-UHFFFAOYSA-N
XLogP2.26
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-(dimethylamino)-N,N-di(propan-2-yl)-1,3-dithiane-2-carboxamide?
The IUPAC name of 2-cyano-5-(dimethylamino)-N,N-di(propan-2-yl)-1,3-dithiane-2-carboxamide (CID 13335499) is 2-cyano-5-(dimethylamino)-N,N-di(propan-2-yl)-1,3-dithiane-2-carboxamide.
What is the SMILES notation for 2-cyano-5-(dimethylamino)-N,N-di(propan-2-yl)-1,3-dithiane-2-carboxamide?
The canonical SMILES for 2-cyano-5-(dimethylamino)-N,N-di(propan-2-yl)-1,3-dithiane-2-carboxamide is CC(C)N(C(=O)C1(C#N)SCC(N(C)C)CS1)C(C)C.
What is the InChIKey of 2-cyano-5-(dimethylamino)-N,N-di(propan-2-yl)-1,3-dithiane-2-carboxamide?
The InChIKey is JQKRVKUVARABNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS2/c1-10(2)17(11(3)4)13(18)14(9-15)19-7-12(8-20-14)16(5)6/h10-12H,7-8H2,1-6H3.
What are the key properties of 2-cyano-5-(dimethylamino)-N,N-di(propan-2-yl)-1,3-dithiane-2-carboxamide?
2-cyano-5-(dimethylamino)-N,N-di(propan-2-yl)-1,3-dithiane-2-carboxamide has a molecular weight of 315.51 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-(dimethylamino)-N,N-di(propan-2-yl)-1,3-dithiane-2-carboxamide is sourced from PubChem (CID 13335499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).