2-N-methyl-6-N-(thian-4-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine

C13H18F3N3S — CID 102719318

IUPAC2-N-methyl-6-N-(thian-4-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine
SMILESCNc1cc(C(F)(F)F)cc(NCC2CCSCC2)n1
InChIInChI=1S/C13H18F3N3S/c1-17-11-6-10(13(14,15)16)7-12(19-11)18-8-9-2-4-20-5-3-9/h6-7,9H,2-5,8H2,1H3,(H2,17,18,19)
InChIKeySPEHHONCNOCXIA-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.70
Rot. Bonds4

About 2-N-methyl-6-N-(thian-4-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine

2-N-methyl-6-N-(thian-4-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine (PubChem CID 102719318) has the molecular formula C13H18F3N3S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-N-methyl-6-N-(thian-4-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-methyl-6-N-(thian-4-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine
PubChem CID102719318
Molecular FormulaC13H18F3N3S
Molecular Weight305.37 g/mol
Exact Mass305.12
IUPAC Name2-N-methyl-6-N-(thian-4-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine
SMILESCNc1cc(C(F)(F)F)cc(NCC2CCSCC2)n1
InChIInChI=1S/C13H18F3N3S/c1-17-11-6-10(13(14,15)16)7-12(19-11)18-8-9-2-4-20-5-3-9/h6-7,9H,2-5,8H2,1H3,(H2,17,18,19)
InChIKeySPEHHONCNOCXIA-UHFFFAOYSA-N
XLogP3.70
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-6-N-(thian-4-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine?
The IUPAC name of 2-N-methyl-6-N-(thian-4-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine (CID 102719318) is 2-N-methyl-6-N-(thian-4-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine.
What is the SMILES notation for 2-N-methyl-6-N-(thian-4-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine?
The canonical SMILES for 2-N-methyl-6-N-(thian-4-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine is CNc1cc(C(F)(F)F)cc(NCC2CCSCC2)n1.
What is the InChIKey of 2-N-methyl-6-N-(thian-4-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine?
The InChIKey is SPEHHONCNOCXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3S/c1-17-11-6-10(13(14,15)16)7-12(19-11)18-8-9-2-4-20-5-3-9/h6-7,9H,2-5,8H2,1H3,(H2,17,18,19).
What are the key properties of 2-N-methyl-6-N-(thian-4-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine?
2-N-methyl-6-N-(thian-4-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine has a molecular weight of 305.37 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-6-N-(thian-4-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine is sourced from PubChem (CID 102719318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).