2-[2-(azepan-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carbothioamide

C21H32ClN3S — CID 134113688

IUPAC2-[2-(azepan-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carbothioamide
SMILESS=C(NCc1ccc(Cl)cc1)N1CCCCC1CCN1CCCCCC1
InChIInChI=1S/C21H32ClN3S/c22-19-10-8-18(9-11-19)17-23-21(26)25-15-6-3-7-20(25)12-16-24-13-4-1-2-5-14-24/h8-11,20H,1-7,12-17H2,(H,23,26)
InChIKeyRKCDNTUCQIRXEI-UHFFFAOYSA-N
MW394.03 g/mol
LogP4.84
Rot. Bonds5

About 2-[2-(azepan-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carbothioamide

2-[2-(azepan-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carbothioamide (PubChem CID 134113688) has the molecular formula C21H32ClN3S and a molecular weight of 394.03 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carbothioamide
PubChem CID134113688
Molecular FormulaC21H32ClN3S
Molecular Weight394.03 g/mol
Exact Mass393.20
IUPAC Name2-[2-(azepan-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carbothioamide
SMILESS=C(NCc1ccc(Cl)cc1)N1CCCCC1CCN1CCCCCC1
InChIInChI=1S/C21H32ClN3S/c22-19-10-8-18(9-11-19)17-23-21(26)25-15-6-3-7-20(25)12-16-24-13-4-1-2-5-14-24/h8-11,20H,1-7,12-17H2,(H,23,26)
InChIKeyRKCDNTUCQIRXEI-UHFFFAOYSA-N
XLogP4.84
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.03
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-(2-morpholin-4-ylethyl)piperidine-1-carbothioamide
CID 134113677
N-[(4-methylphenyl)methyl]-2-(2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 56914375
(2R)-N-[(4-methylphenyl)methyl]-2-(2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 95728102
2-(4-chlorophenoxy)-1-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride
CID 52985039
N-[(4-chlorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 60684360
N-[(4-chlorophenyl)methyl]-3-piperidin-1-ylpropanamide
CID 110688285
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(2-chlorophenyl)methanone
CID 23607111
(2R)-N-[(4-methylphenyl)methyl]-2-(2-morpholin-4-ylethyl)piperidine-1-carboxamide
CID 95707481
(2R)-N-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbothioamide
CID 51627761
N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide
CID 17380928
1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea
CID 19650547
1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea
CID 19652517

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carbothioamide?
The IUPAC name of 2-[2-(azepan-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carbothioamide (CID 134113688) is 2-[2-(azepan-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for 2-[2-(azepan-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carbothioamide is S=C(NCc1ccc(Cl)cc1)N1CCCCC1CCN1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carbothioamide?
The InChIKey is RKCDNTUCQIRXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3S/c22-19-10-8-18(9-11-19)17-23-21(26)25-15-6-3-7-20(25)12-16-24-13-4-1-2-5-14-24/h8-11,20H,1-7,12-17H2,(H,23,26).
What are the key properties of 2-[2-(azepan-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carbothioamide?
2-[2-(azepan-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carbothioamide has a molecular weight of 394.03 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 134113688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).