N-(2-bicyclo[2.2.1]heptanyl)-5,5-dimethylthian-3-amine

C14H25NS — CID 79958327

IUPACN-(2-bicyclo[2.2.1]heptanyl)-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(NC2CC3CCC2C3)C1
InChIInChI=1S/C14H25NS/c1-14(2)7-12(8-16-9-14)15-13-6-10-3-4-11(13)5-10/h10-13,15H,3-9H2,1-2H3
InChIKeyRTRIZWWKSDFQOZ-UHFFFAOYSA-N
MW239.43 g/mol
LogP3.30
Rot. Bonds2

About N-(2-bicyclo[2.2.1]heptanyl)-5,5-dimethylthian-3-amine

N-(2-bicyclo[2.2.1]heptanyl)-5,5-dimethylthian-3-amine (PubChem CID 79958327) has the molecular formula C14H25NS and a molecular weight of 239.43 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-5,5-dimethylthian-3-amine
PubChem CID79958327
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(NC2CC3CCC2C3)C1
InChIInChI=1S/C14H25NS/c1-14(2)7-12(8-16-9-14)15-13-6-10-3-4-11(13)5-10/h10-13,15H,3-9H2,1-2H3
InChIKeyRTRIZWWKSDFQOZ-UHFFFAOYSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-dimethyl-N-(2-methylcyclopentyl)thian-3-amine
CID 79958244
N-(5,5-dimethylthian-3-yl)-1-azabicyclo[2.2.2]octan-3-amine
CID 79956040
N-(3-ethyl-2-methylcyclopentyl)-5,5-dimethylthian-3-amine
CID 79958329
2-[(5,5-dimethylthian-3-yl)amino]cyclopentane-1-carbonitrile
CID 79958647
N-(3-methylcyclobutyl)bicyclo[2.2.1]heptan-2-amine
CID 115892511
1-N-(2-bicyclo[2.2.1]heptanyl)-3-N,3-N-dimethylcyclopentane-1,3-diamine
CID 115897267
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-methylpiperidin-4-amine
CID 98119463
N-(3-methoxycyclobutyl)bicyclo[2.2.1]heptan-2-amine
CID 104584533
tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate
CID 107238022
1-butyl-N-(5,5-dimethylthian-3-yl)piperidin-4-amine
CID 79958793
(3S)-N-(2-bicyclo[2.2.1]heptanyl)oxan-3-amine
CID 130778573
tert-butyl N-[4-[(5,5-dimethylthian-3-yl)amino]cyclohexyl]carbamate
CID 107241721

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-5,5-dimethylthian-3-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-5,5-dimethylthian-3-amine (CID 79958327) is N-(2-bicyclo[2.2.1]heptanyl)-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-5,5-dimethylthian-3-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-5,5-dimethylthian-3-amine is CC1(C)CSCC(NC2CC3CCC2C3)C1.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-5,5-dimethylthian-3-amine?
The InChIKey is RTRIZWWKSDFQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NS/c1-14(2)7-12(8-16-9-14)15-13-6-10-3-4-11(13)5-10/h10-13,15H,3-9H2,1-2H3.
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-5,5-dimethylthian-3-amine?
N-(2-bicyclo[2.2.1]heptanyl)-5,5-dimethylthian-3-amine has a molecular weight of 239.43 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79958327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).