N-[1-(4-ethylphenyl)ethyl]-2-methylthian-3-amine

C16H25NS — CID 79957461

IUPACN-[1-(4-ethylphenyl)ethyl]-2-methylthian-3-amine
SMILESCCc1ccc(C(C)NC2CCCSC2C)cc1
InChIInChI=1S/C16H25NS/c1-4-14-7-9-15(10-8-14)12(2)17-16-6-5-11-18-13(16)3/h7-10,12-13,16-17H,4-6,11H2,1-3H3
InChIKeyGXCLNRRDJOFJKY-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.18
Rot. Bonds4

About N-[1-(4-ethylphenyl)ethyl]-2-methylthian-3-amine

N-[1-(4-ethylphenyl)ethyl]-2-methylthian-3-amine (PubChem CID 79957461) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)ethyl]-2-methylthian-3-amine.

Molecular Properties

Compound NameN-[1-(4-ethylphenyl)ethyl]-2-methylthian-3-amine
PubChem CID79957461
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC NameN-[1-(4-ethylphenyl)ethyl]-2-methylthian-3-amine
SMILESCCc1ccc(C(C)NC2CCCSC2C)cc1
InChIInChI=1S/C16H25NS/c1-4-14-7-9-15(10-8-14)12(2)17-16-6-5-11-18-13(16)3/h7-10,12-13,16-17H,4-6,11H2,1-3H3
InChIKeyGXCLNRRDJOFJKY-UHFFFAOYSA-N
XLogP4.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(4-bromophenyl)ethyl]-2-methylthian-3-amine
CID 81353696
2-methyl-N-[(1R)-1-phenylethyl]thian-3-amine
CID 81351780
N-[1-(3,4-dichlorophenyl)ethyl]-2-methylthian-3-amine
CID 79957805
1-(4-ethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80584060
[2-[1-(4-ethylphenyl)ethylamino]cyclopentyl]methanol
CID 103786035
2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]thian-3-amine
CID 81364140
N-[1-(3-bromophenyl)ethyl]-2-methylthian-3-amine
CID 79957820
2-methyl-N-[(1S)-1-thiophen-2-ylethyl]thian-3-amine
CID 81398612
N-[1-(4-ethylphenyl)ethyl]-2,4,4-trimethylcyclohexan-1-amine
CID 81320860
2-methyl-N-(1-phenylpropyl)thian-3-amine
CID 79957680
N-[(4-ethylcyclohexyl)methyl]-1-(4-ethylphenyl)ethanamine
CID 63452140
N-(3-ethylpentan-2-yl)-2-methylthian-3-amine
CID 79957150

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylphenyl)ethyl]-2-methylthian-3-amine?
The IUPAC name of N-[1-(4-ethylphenyl)ethyl]-2-methylthian-3-amine (CID 79957461) is N-[1-(4-ethylphenyl)ethyl]-2-methylthian-3-amine.
What is the SMILES notation for N-[1-(4-ethylphenyl)ethyl]-2-methylthian-3-amine?
The canonical SMILES for N-[1-(4-ethylphenyl)ethyl]-2-methylthian-3-amine is CCc1ccc(C(C)NC2CCCSC2C)cc1.
What is the InChIKey of N-[1-(4-ethylphenyl)ethyl]-2-methylthian-3-amine?
The InChIKey is GXCLNRRDJOFJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-4-14-7-9-15(10-8-14)12(2)17-16-6-5-11-18-13(16)3/h7-10,12-13,16-17H,4-6,11H2,1-3H3.
What are the key properties of N-[1-(4-ethylphenyl)ethyl]-2-methylthian-3-amine?
N-[1-(4-ethylphenyl)ethyl]-2-methylthian-3-amine has a molecular weight of 263.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylphenyl)ethyl]-2-methylthian-3-amine is sourced from PubChem (CID 79957461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).