N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]thian-4-amine

C14H26N2S — CID 54899187

IUPACN-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]thian-4-amine
SMILESCN1C2CCC1CC(CNC1CCSCC1)C2
InChIInChI=1S/C14H26N2S/c1-16-13-2-3-14(16)9-11(8-13)10-15-12-4-6-17-7-5-12/h11-15H,2-10H2,1H3
InChIKeyNKWHTKZFXCESDD-UHFFFAOYSA-N
MW254.44 g/mol
LogP2.34
Rot. Bonds3

About N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]thian-4-amine

N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]thian-4-amine (PubChem CID 54899187) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]thian-4-amine.

Molecular Properties

Compound NameN-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]thian-4-amine
PubChem CID54899187
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC NameN-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]thian-4-amine
SMILESCN1C2CCC1CC(CNC1CCSCC1)C2
InChIInChI=1S/C14H26N2S/c1-16-13-2-3-14(16)9-11(8-13)10-15-12-4-6-17-7-5-12/h11-15H,2-10H2,1H3
InChIKeyNKWHTKZFXCESDD-UHFFFAOYSA-N
XLogP2.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Fluoro-2-(thian-3-yl)-8-azabicyclo[3.2.1]octane
CID 115037468
3-Fluoro-2-(thian-4-yl)-8-azabicyclo[3.2.1]octane
CID 115037469
3,3-Difluoro-2-(thian-3-yl)-8-azabicyclo[3.2.1]octane
CID 115046106
3,3-Difluoro-2-(thian-4-yl)-8-azabicyclo[3.2.1]octane
CID 115046107
3-Cyclohexyl-3-(methylsulfanylmethyl)-8-azabicyclo[3.2.1]octane
CID 58695795
[4-(4-Tert-butylsulfanylpyrrolidin-2-yl)cyclohexyl]methanamine
CID 59525171
2,8-Dimethyl-1-thia-8-azaspiro[4.5]decan-3-amine
CID 66993394
3-Cyclohexyl-3-[(methylthio)methyl]-8-azoniabicyclo[3.2.1]octane chloride
CID 68526195
5-cycloheptyl-N-methylthiolan-3-amine
CID 123190249
4-Methyl-2-(4-methylcycloheptyl)-5-propan-2-yl-1,3-thiazolidine
CID 134315723
7-Methyl-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]thiazine
CID 143799820
1,2-Di(propan-2-yl)cycloheptane;bis(3,4-di(propan-2-yl)piperidine);3,4-di(propan-2-yl)thiolane;ethane
CID 161111476

Frequently Asked Questions

What is the IUPAC name of N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]thian-4-amine?
The IUPAC name of N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]thian-4-amine (CID 54899187) is N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]thian-4-amine.
What is the SMILES notation for N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]thian-4-amine?
The canonical SMILES for N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]thian-4-amine is CN1C2CCC1CC(CNC1CCSCC1)C2.
What is the InChIKey of N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]thian-4-amine?
The InChIKey is NKWHTKZFXCESDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-16-13-2-3-14(16)9-11(8-13)10-15-12-4-6-17-7-5-12/h11-15H,2-10H2,1H3.
What are the key properties of N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]thian-4-amine?
N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]thian-4-amine has a molecular weight of 254.44 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]thian-4-amine is sourced from PubChem (CID 54899187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).