(3R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thian-3-amine

C13H25NS — CID 94885711

IUPAC(3R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thian-3-amine
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1N[C@@H]1CCCSC1
InChIInChI=1S/C13H25NS/c1-10-5-3-7-13(11(10)2)14-12-6-4-8-15-9-12/h10-14H,3-9H2,1-2H3/t10-,11-,12-,13+/m1/s1
InChIKeyAQYAOALCSPRSOS-LPWJVIDDSA-N
MW227.42 g/mol
LogP3.30
Rot. Bonds2

About (3R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thian-3-amine

(3R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thian-3-amine (PubChem CID 94885711) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is (3R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thian-3-amine.

Molecular Properties

Compound Name(3R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thian-3-amine
PubChem CID94885711
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name(3R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thian-3-amine
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1N[C@@H]1CCCSC1
InChIInChI=1S/C13H25NS/c1-10-5-3-7-13(11(10)2)14-12-6-4-8-15-9-12/h10-14H,3-9H2,1-2H3/t10-,11-,12-,13+/m1/s1
InChIKeyAQYAOALCSPRSOS-LPWJVIDDSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thian-3-amine with MolForge

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Related Compounds

5-[2-(4-Fluorocyclohexyl)sulfanylethyl]-2-methylpiperidine
CID 140640625
2-methyl-N-[2-(trifluoromethyl)cyclohexyl]thian-3-amine
CID 79957475
2-methyl-N-[3-(trifluoromethyl)cyclohexyl]thian-3-amine
CID 79957482
2,3-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
CID 116615339
N-(4-methylcyclohexyl)thian-4-amine
CID 43394875
N-[1-[4-(trimethyl-lambda4-sulfanyl)cyclohexyl]ethyl]propan-2-amine
CID 123593669
3-(methylsulfanylmethyl)-N-propan-2-ylcyclohexan-1-amine
CID 138690123
(4S)-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromen-4-amine
CID 140484104
(4S)-N-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromen-4-amine
CID 140484105
(4R)-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-amine
CID 140484106
(3S)-N-methyl-5-pentylthian-3-amine
CID 141885095
ethane;4-(2-methylsulfanylethyl)-N-propan-2-ylcyclohexan-1-amine
CID 144865569

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thian-3-amine?
The IUPAC name of (3R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thian-3-amine (CID 94885711) is (3R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thian-3-amine.
What is the SMILES notation for (3R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thian-3-amine?
The canonical SMILES for (3R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thian-3-amine is C[C@@H]1[C@H](C)CCC[C@@H]1N[C@@H]1CCCSC1.
What is the InChIKey of (3R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thian-3-amine?
The InChIKey is AQYAOALCSPRSOS-LPWJVIDDSA-N. The full InChI is InChI=1S/C13H25NS/c1-10-5-3-7-13(11(10)2)14-12-6-4-8-15-9-12/h10-14H,3-9H2,1-2H3/t10-,11-,12-,13+/m1/s1.
What are the key properties of (3R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thian-3-amine?
(3R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thian-3-amine has a molecular weight of 227.42 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 (3R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thian-3-amine is sourced from PubChem (CID 94885711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).