(3R)-N-(3,4-dimethylphenyl)thian-3-amine

C13H19NS — CID 94885650

IUPAC(3R)-N-(3,4-dimethylphenyl)thian-3-amine
SMILESCc1ccc(N[C@@H]2CCCSC2)cc1C
InChIInChI=1S/C13H19NS/c1-10-5-6-12(8-11(10)2)14-13-4-3-7-15-9-13/h5-6,8,13-14H,3-4,7,9H2,1-2H3/t13-/m1/s1
InChIKeyAECAIRZQYPLQBP-CYBMUJFWSA-N
MW221.37 g/mol
LogP3.61
Rot. Bonds2

About (3R)-N-(3,4-dimethylphenyl)thian-3-amine

(3R)-N-(3,4-dimethylphenyl)thian-3-amine (PubChem CID 94885650) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is (3R)-N-(3,4-dimethylphenyl)thian-3-amine.

Molecular Properties

Compound Name(3R)-N-(3,4-dimethylphenyl)thian-3-amine
PubChem CID94885650
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name(3R)-N-(3,4-dimethylphenyl)thian-3-amine
SMILESCc1ccc(N[C@@H]2CCCSC2)cc1C
InChIInChI=1S/C13H19NS/c1-10-5-6-12(8-11(10)2)14-13-4-3-7-15-9-13/h5-6,8,13-14H,3-4,7,9H2,1-2H3/t13-/m1/s1
InChIKeyAECAIRZQYPLQBP-CYBMUJFWSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)thian-3-amine
CID 62871773
N-(3-bromo-4-methylphenyl)thiolan-3-amine
CID 63333574
N-(3-iodo-4-methylphenyl)thiolan-3-amine
CID 43716162
4-(thian-3-ylamino)phenol
CID 62873090
(3S)-N-(4-methoxyphenyl)thian-3-amine
CID 94885728
4-N,4-N-diethyl-1-N-(thian-3-yl)benzene-1,4-diamine
CID 62873258
(3S)-N-(3-bromo-4-fluorophenyl)thian-3-amine
CID 97358764
2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine
CID 62871583
N-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine
CID 55129736
N-(4-bromo-2-methylphenyl)thian-3-amine
CID 62872313
N-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine
CID 55129445
N-(3,5-difluorophenyl)thian-3-amine
CID 62871053

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3,4-dimethylphenyl)thian-3-amine?
The IUPAC name of (3R)-N-(3,4-dimethylphenyl)thian-3-amine (CID 94885650) is (3R)-N-(3,4-dimethylphenyl)thian-3-amine.
What is the SMILES notation for (3R)-N-(3,4-dimethylphenyl)thian-3-amine?
The canonical SMILES for (3R)-N-(3,4-dimethylphenyl)thian-3-amine is Cc1ccc(N[C@@H]2CCCSC2)cc1C.
What is the InChIKey of (3R)-N-(3,4-dimethylphenyl)thian-3-amine?
The InChIKey is AECAIRZQYPLQBP-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H19NS/c1-10-5-6-12(8-11(10)2)14-13-4-3-7-15-9-13/h5-6,8,13-14H,3-4,7,9H2,1-2H3/t13-/m1/s1.
What are the key properties of (3R)-N-(3,4-dimethylphenyl)thian-3-amine?
(3R)-N-(3,4-dimethylphenyl)thian-3-amine has a molecular weight of 221.37 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3,4-dimethylphenyl)thian-3-amine is sourced from PubChem (CID 94885650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).