N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide

C17H26N2OS — CID 42992953

IUPACN-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2CC(C)CC(C)C2)cc1
InChIInChI=1S/C17H26N2OS/c1-13-10-14(2)12-19(11-13)17(21)18-9-8-15-4-6-16(20-3)7-5-15/h4-7,13-14H,8-12H2,1-3H3,(H,18,21)
InChIKeyBPQQTEJIZMMVHS-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.09
Rot. Bonds4

About N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide

N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide (PubChem CID 42992953) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide
PubChem CID42992953
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide
SMILESCOc1ccc(CCNC(=S)N2CC(C)CC(C)C2)cc1
InChIInChI=1S/C17H26N2OS/c1-13-10-14(2)12-19(11-13)17(21)18-9-8-15-4-6-16(20-3)7-5-15/h4-7,13-14H,8-12H2,1-3H3,(H,18,21)
InChIKeyBPQQTEJIZMMVHS-UHFFFAOYSA-N
XLogP3.09
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.09
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-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 17375609
2-[[(3,5-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538801
4-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 18206487
7,8-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
CID 11451579
N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108964434
3-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 90505512
N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
CID 4683668
N-[2-(4-methoxyphenyl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55713699
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
CID 3223588
N-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
CID 58602676
(9aR)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 98742869
(9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 95127897

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide (CID 42992953) is N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide is COc1ccc(CCNC(=S)N2CC(C)CC(C)C2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide?
The InChIKey is BPQQTEJIZMMVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-13-10-14(2)12-19(11-13)17(21)18-9-8-15-4-6-16(20-3)7-5-15/h4-7,13-14H,8-12H2,1-3H3,(H,18,21).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide?
N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide has a molecular weight of 306.47 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide is sourced from PubChem (CID 42992953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).