N-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine

C14H21NOS — CID 81349741

IUPACN-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine
SMILESCc1ccc([C@@H](C)NC2CCS(=O)CC2)cc1
InChIInChI=1S/C14H21NOS/c1-11-3-5-13(6-4-11)12(2)15-14-7-9-17(16)10-8-14/h3-6,12,14-15H,7-10H2,1-2H3/t12-,14?,17?/m1/s1
InChIKeyAJECYFCHCSMBSU-RFSCMCKOSA-N
MW251.40 g/mol
LogP2.56
Rot. Bonds3

About N-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine

N-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine (PubChem CID 81349741) has the molecular formula C14H21NOS and a molecular weight of 251.40 g/mol. Its IUPAC name is N-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine
PubChem CID81349741
Molecular FormulaC14H21NOS
Molecular Weight251.40 g/mol
Exact Mass251.13
IUPAC NameN-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine
SMILESCc1ccc([C@@H](C)NC2CCS(=O)CC2)cc1
InChIInChI=1S/C14H21NOS/c1-11-3-5-13(6-4-11)12(2)15-14-7-9-17(16)10-8-14/h3-6,12,14-15H,7-10H2,1-2H3/t12-,14?,17?/m1/s1
InChIKeyAJECYFCHCSMBSU-RFSCMCKOSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-1-oxothian-4-amine
CID 54981751
N-[1-(4-methylphenyl)ethyl]cyclopropanamine
CID 16771025
N-[(1S)-1-(3-methylphenyl)ethyl]-1-oxothian-4-amine
CID 81364522
1-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]thian-4-amine
CID 106209325
N-[(1R)-1-(4-methylphenyl)ethyl]-4-propan-2-ylcyclohexan-1-amine
CID 81349637
4,4-dimethyl-N-[(1R)-1-(4-methylphenyl)ethyl]cyclohexan-1-amine
CID 81349448
1-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]piperidin-4-amine
CID 81349628
N-[(1R)-1-(3-bromophenyl)ethyl]-1-oxothian-4-amine
CID 81381561
4-tert-butyl-N-[(1S)-1-(4-methylphenyl)ethyl]cyclohexan-1-amine
CID 81355631
N-[1-(4-methylphenyl)ethyl]-3-propan-2-ylcyclobutan-1-amine
CID 103561638
1-N-[(1R)-1-(4-methylphenyl)ethyl]cyclobutane-1,3-diamine
CID 81349548
N-[1-(5-fluoro-3-pyridinyl)ethyl]-1-oxothian-4-amine
CID 114080574

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine?
The IUPAC name of N-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine (CID 81349741) is N-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine.
What is the SMILES notation for N-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine?
The canonical SMILES for N-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine is Cc1ccc([C@@H](C)NC2CCS(=O)CC2)cc1.
What is the InChIKey of N-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine?
The InChIKey is AJECYFCHCSMBSU-RFSCMCKOSA-N. The full InChI is InChI=1S/C14H21NOS/c1-11-3-5-13(6-4-11)12(2)15-14-7-9-17(16)10-8-14/h3-6,12,14-15H,7-10H2,1-2H3/t12-,14?,17?/m1/s1.
What are the key properties of N-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine?
N-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine has a molecular weight of 251.40 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine is sourced from PubChem (CID 81349741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).