N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylthian-4-amine

C20H31ClN2S — CID 42193966

IUPACN-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylthian-4-amine
SMILESCN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C1CCSCC1
InChIInChI=1S/C20H31ClN2S/c1-22(20-9-14-24-15-10-20)16-18-7-12-23(13-8-18)11-6-17-2-4-19(21)5-3-17/h2-5,18,20H,6-16H2,1H3
InChIKeyBVBGDKOUMNOQKO-UHFFFAOYSA-N
MW367.00 g/mol
LogP4.42
Rot. Bonds6

About N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylthian-4-amine

N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylthian-4-amine (PubChem CID 42193966) has the molecular formula C20H31ClN2S and a molecular weight of 367.00 g/mol. Its IUPAC name is N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylthian-4-amine.

Molecular Properties

Compound NameN-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylthian-4-amine
PubChem CID42193966
Molecular FormulaC20H31ClN2S
Molecular Weight367.00 g/mol
Exact Mass366.19
IUPAC NameN-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylthian-4-amine
SMILESCN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C1CCSCC1
InChIInChI=1S/C20H31ClN2S/c1-22(20-9-14-24-15-10-20)16-18-7-12-23(13-8-18)11-6-17-2-4-19(21)5-3-17/h2-5,18,20H,6-16H2,1H3
InChIKeyBVBGDKOUMNOQKO-UHFFFAOYSA-N
XLogP4.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.00
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylthian-4-amine?
The IUPAC name of N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylthian-4-amine (CID 42193966) is N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylthian-4-amine.
What is the SMILES notation for N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylthian-4-amine?
The canonical SMILES for N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylthian-4-amine is CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C1CCSCC1.
What is the InChIKey of N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylthian-4-amine?
The InChIKey is BVBGDKOUMNOQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2S/c1-22(20-9-14-24-15-10-20)16-18-7-12-23(13-8-18)11-6-17-2-4-19(21)5-3-17/h2-5,18,20H,6-16H2,1H3.
What are the key properties of N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylthian-4-amine?
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylthian-4-amine has a molecular weight of 367.00 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N-methylthian-4-amine is sourced from PubChem (CID 42193966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).