5,5-dimethyl-N-(pyridin-3-ylmethyl)thian-3-amine

C13H20N2S — CID 79955058

IUPAC5,5-dimethyl-N-(pyridin-3-ylmethyl)thian-3-amine
SMILESCC1(C)CSCC(NCc2cccnc2)C1
InChIInChI=1S/C13H20N2S/c1-13(2)6-12(9-16-10-13)15-8-11-4-3-5-14-7-11/h3-5,7,12,15H,6,8-10H2,1-2H3
InChIKeyFHBAYQOXKASEMB-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.70
Rot. Bonds3

About 5,5-dimethyl-N-(pyridin-3-ylmethyl)thian-3-amine

5,5-dimethyl-N-(pyridin-3-ylmethyl)thian-3-amine (PubChem CID 79955058) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 5,5-dimethyl-N-(pyridin-3-ylmethyl)thian-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-N-(pyridin-3-ylmethyl)thian-3-amine
PubChem CID79955058
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name5,5-dimethyl-N-(pyridin-3-ylmethyl)thian-3-amine
SMILESCC1(C)CSCC(NCc2cccnc2)C1
InChIInChI=1S/C13H20N2S/c1-13(2)6-12(9-16-10-13)15-8-11-4-3-5-14-7-11/h3-5,7,12,15H,6,8-10H2,1-2H3
InChIKeyFHBAYQOXKASEMB-UHFFFAOYSA-N
XLogP2.70
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluorophenyl)methyl]-5,5-dimethylthian-3-amine
CID 79955611
5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine
CID 79955600
1-N,4-N-bis(pyridin-3-ylmethyl)cyclohexane-1,4-diamine
CID 139088209
1-N,3-N,5-N-tris(pyridin-3-ylmethyl)cyclohexane-1,3,5-triamine
CID 177421480
N-(pyridin-3-ylmethyl)thian-4-amine
CID 43394819
5-methyl-N-(pyridin-3-ylmethyl)thiolan-3-amine
CID 79941881
5,5-dimethyl-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]thian-3-amine
CID 79958638
4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide
CID 79955054
4,4-difluoro-N-(pyridin-3-ylmethyl)cyclohexan-1-amine
CID 126787190
N-[(2,5-difluorophenyl)methyl]-5,5-dimethylthian-3-amine
CID 79959140
5-chloro-N-(pyridin-3-ylmethyl)-2,3-dihydro-1H-inden-2-amine
CID 81300399
7-methoxy-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 115510305

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-(pyridin-3-ylmethyl)thian-3-amine?
The IUPAC name of 5,5-dimethyl-N-(pyridin-3-ylmethyl)thian-3-amine (CID 79955058) is 5,5-dimethyl-N-(pyridin-3-ylmethyl)thian-3-amine.
What is the SMILES notation for 5,5-dimethyl-N-(pyridin-3-ylmethyl)thian-3-amine?
The canonical SMILES for 5,5-dimethyl-N-(pyridin-3-ylmethyl)thian-3-amine is CC1(C)CSCC(NCc2cccnc2)C1.
What is the InChIKey of 5,5-dimethyl-N-(pyridin-3-ylmethyl)thian-3-amine?
The InChIKey is FHBAYQOXKASEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-13(2)6-12(9-16-10-13)15-8-11-4-3-5-14-7-11/h3-5,7,12,15H,6,8-10H2,1-2H3.
What are the key properties of 5,5-dimethyl-N-(pyridin-3-ylmethyl)thian-3-amine?
5,5-dimethyl-N-(pyridin-3-ylmethyl)thian-3-amine has a molecular weight of 236.38 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-(pyridin-3-ylmethyl)thian-3-amine is sourced from PubChem (CID 79955058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).