2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]thian-3-amine

C15H23NS — CID 81364140

IUPAC2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]thian-3-amine
SMILESCc1cccc([C@@H](C)NC2CCCSC2C)c1
InChIInChI=1S/C15H23NS/c1-11-6-4-7-14(10-11)12(2)16-15-8-5-9-17-13(15)3/h4,6-7,10,12-13,15-16H,5,8-9H2,1-3H3/t12-,13?,15?/m1/s1
InChIKeyHFTGJSZIYNFUQP-DNOWBOINSA-N
MW249.42 g/mol
LogP3.93
Rot. Bonds3

About 2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]thian-3-amine

2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]thian-3-amine (PubChem CID 81364140) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]thian-3-amine.

Molecular Properties

Compound Name2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]thian-3-amine
PubChem CID81364140
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]thian-3-amine
SMILESCc1cccc([C@@H](C)NC2CCCSC2C)c1
InChIInChI=1S/C15H23NS/c1-11-6-4-7-14(10-11)12(2)16-15-8-5-9-17-13(15)3/h4,6-7,10,12-13,15-16H,5,8-9H2,1-3H3/t12-,13?,15?/m1/s1
InChIKeyHFTGJSZIYNFUQP-DNOWBOINSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-bromophenyl)ethyl]-2-methylthian-3-amine
CID 79957820
2-methyl-N-[(1R)-1-phenylethyl]thian-3-amine
CID 81351780
2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]cyclopentan-1-amine
CID 81363310
N-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine
CID 79957805
N-[(1R)-1-(4-bromophenyl)ethyl]-2-methylthian-3-amine
CID 81353696
2-methyl-N-[(1S)-1-thiophen-2-ylethyl]thian-3-amine
CID 81398612
N-[1-(4-ethylphenyl)ethyl]-2-methylthian-3-amine
CID 79957461
N-[(1S)-1-(3-methylphenyl)ethyl]-2-methylsulfonylcyclopentan-1-amine
CID 81364185
(1S)-N-(cyclopentylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364259
5-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]-2-propan-2-ylcyclohexan-1-amine
CID 81364343
(1R)-N-(cycloheptylmethyl)-1-(3-methylphenyl)ethanamine
CID 81363930
2,4,4-trimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]cyclohexan-1-amine
CID 81360676

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]thian-3-amine?
The IUPAC name of 2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]thian-3-amine (CID 81364140) is 2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]thian-3-amine.
What is the SMILES notation for 2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]thian-3-amine?
The canonical SMILES for 2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]thian-3-amine is Cc1cccc([C@@H](C)NC2CCCSC2C)c1.
What is the InChIKey of 2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]thian-3-amine?
The InChIKey is HFTGJSZIYNFUQP-DNOWBOINSA-N. The full InChI is InChI=1S/C15H23NS/c1-11-6-4-7-14(10-11)12(2)16-15-8-5-9-17-13(15)3/h4,6-7,10,12-13,15-16H,5,8-9H2,1-3H3/t12-,13?,15?/m1/s1.
What are the key properties of 2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]thian-3-amine?
2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]thian-3-amine has a molecular weight of 249.42 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]thian-3-amine is sourced from PubChem (CID 81364140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).