N-(3-chloro-4-methoxyphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide

C19H28ClN3O2S — CID 4112942

IUPACN-(3-chloro-4-methoxyphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)cc1Cl
InChIInChI=1S/C19H28ClN3O2S/c1-22(13-16-4-3-11-25-16)15-7-9-23(10-8-15)19(26)21-14-5-6-18(24-2)17(20)12-14/h5-6,12,15-16H,3-4,7-11,13H2,1-2H3,(H,21,26)
InChIKeyCRWKWBYNLHFIFG-UHFFFAOYSA-N
MW397.97 g/mol
LogP3.62
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide

N-(3-chloro-4-methoxyphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide (PubChem CID 4112942) has the molecular formula C19H28ClN3O2S and a molecular weight of 397.97 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide
PubChem CID4112942
Molecular FormulaC19H28ClN3O2S
Molecular Weight397.97 g/mol
Exact Mass397.16
IUPAC NameN-(3-chloro-4-methoxyphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)cc1Cl
InChIInChI=1S/C19H28ClN3O2S/c1-22(13-16-4-3-11-25-16)15-7-9-23(10-8-15)19(26)21-14-5-6-18(24-2)17(20)12-14/h5-6,12,15-16H,3-4,7-11,13H2,1-2H3,(H,21,26)
InChIKeyCRWKWBYNLHFIFG-UHFFFAOYSA-N
XLogP3.62
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.97
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide (CID 4112942) is N-(3-chloro-4-methoxyphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide is COc1ccc(NC(=S)N2CCC(N(C)CC3CCCO3)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide?
The InChIKey is CRWKWBYNLHFIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2S/c1-22(13-16-4-3-11-25-16)15-7-9-23(10-8-15)19(26)21-14-5-6-18(24-2)17(20)12-14/h5-6,12,15-16H,3-4,7-11,13H2,1-2H3,(H,21,26).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide?
N-(3-chloro-4-methoxyphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide has a molecular weight of 397.97 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-4-[methyl(oxolan-2-ylmethyl)amino]piperidine-1-carbothioamide is sourced from PubChem (CID 4112942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).