2-cyclopentylsulfanyl-N-[(6-methyl-3-pyridinyl)methyl]aniline

C18H22N2S — CID 104756644

IUPAC2-cyclopentylsulfanyl-N-[(6-methyl-3-pyridinyl)methyl]aniline
SMILESCc1ccc(CNc2ccccc2SC2CCCC2)cn1
InChIInChI=1S/C18H22N2S/c1-14-10-11-15(12-19-14)13-20-17-8-4-5-9-18(17)21-16-6-2-3-7-16/h4-5,8-12,16,20H,2-3,6-7,13H2,1H3
InChIKeyKHUSSMOLTYKICY-UHFFFAOYSA-N
MW298.46 g/mol
LogP5.04
Rot. Bonds5

About 2-cyclopentylsulfanyl-N-[(6-methyl-3-pyridinyl)methyl]aniline

2-cyclopentylsulfanyl-N-[(6-methyl-3-pyridinyl)methyl]aniline (PubChem CID 104756644) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-N-[(6-methyl-3-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-N-[(6-methyl-3-pyridinyl)methyl]aniline
PubChem CID104756644
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name2-cyclopentylsulfanyl-N-[(6-methyl-3-pyridinyl)methyl]aniline
SMILESCc1ccc(CNc2ccccc2SC2CCCC2)cn1
InChIInChI=1S/C18H22N2S/c1-14-10-11-15(12-19-14)13-20-17-8-4-5-9-18(17)21-16-6-2-3-7-16/h4-5,8-12,16,20H,2-3,6-7,13H2,1H3
InChIKeyKHUSSMOLTYKICY-UHFFFAOYSA-N
XLogP5.04
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopentylsulfanyl-N-[(2-methylphenyl)methyl]aniline
CID 43737712
2-cyclopentylsulfanyl-N-(furan-3-ylmethyl)aniline
CID 63204180
2-cyclopentylsulfanyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61170826
2-[(dimethylamino)methyl]-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104749132
2-[(2-cyclopentylsulfanylanilino)methyl]aniline
CID 66419014
2-cyclopentylsulfanyl-N-[(5-ethylfuran-2-yl)methyl]aniline
CID 63447163
2-[(6-methyl-3-pyridinyl)methylamino]benzenesulfonamide
CID 62996272
N-[(6-methyl-3-pyridinyl)methyl]-2-methylsulfonylaniline
CID 55142270
N'-(2-cyclopentylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107441748
2-bromo-N-[(6-methyl-3-pyridinyl)methyl]pyridin-3-amine
CID 104819732
2-bromo-3-chloro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 103478067
N-[(5-bromothiophen-2-yl)methyl]-2-cyclopentylsulfanylaniline
CID 43737743

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-N-[(6-methyl-3-pyridinyl)methyl]aniline?
The IUPAC name of 2-cyclopentylsulfanyl-N-[(6-methyl-3-pyridinyl)methyl]aniline (CID 104756644) is 2-cyclopentylsulfanyl-N-[(6-methyl-3-pyridinyl)methyl]aniline.
What is the SMILES notation for 2-cyclopentylsulfanyl-N-[(6-methyl-3-pyridinyl)methyl]aniline?
The canonical SMILES for 2-cyclopentylsulfanyl-N-[(6-methyl-3-pyridinyl)methyl]aniline is Cc1ccc(CNc2ccccc2SC2CCCC2)cn1.
What is the InChIKey of 2-cyclopentylsulfanyl-N-[(6-methyl-3-pyridinyl)methyl]aniline?
The InChIKey is KHUSSMOLTYKICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-14-10-11-15(12-19-14)13-20-17-8-4-5-9-18(17)21-16-6-2-3-7-16/h4-5,8-12,16,20H,2-3,6-7,13H2,1H3.
What are the key properties of 2-cyclopentylsulfanyl-N-[(6-methyl-3-pyridinyl)methyl]aniline?
2-cyclopentylsulfanyl-N-[(6-methyl-3-pyridinyl)methyl]aniline has a molecular weight of 298.46 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-N-[(6-methyl-3-pyridinyl)methyl]aniline is sourced from PubChem (CID 104756644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).