4-[butan-2-yl(methyl)amino]-N-(3-methoxyphenyl)piperidine-1-carbothioamide

C18H29N3OS — CID 3331187

IUPAC4-[butan-2-yl(methyl)amino]-N-(3-methoxyphenyl)piperidine-1-carbothioamide
SMILESCCC(C)N(C)C1CCN(C(=S)Nc2cccc(OC)c2)CC1
InChIInChI=1S/C18H29N3OS/c1-5-14(2)20(3)16-9-11-21(12-10-16)18(23)19-15-7-6-8-17(13-15)22-4/h6-8,13-14,16H,5,9-12H2,1-4H3,(H,19,23)
InChIKeyBCSDSNZEZWYDSX-UHFFFAOYSA-N
MW335.52 g/mol
LogP3.59
Rot. Bonds5

About 4-[butan-2-yl(methyl)amino]-N-(3-methoxyphenyl)piperidine-1-carbothioamide

4-[butan-2-yl(methyl)amino]-N-(3-methoxyphenyl)piperidine-1-carbothioamide (PubChem CID 3331187) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 4-[butan-2-yl(methyl)amino]-N-(3-methoxyphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[butan-2-yl(methyl)amino]-N-(3-methoxyphenyl)piperidine-1-carbothioamide
PubChem CID3331187
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name4-[butan-2-yl(methyl)amino]-N-(3-methoxyphenyl)piperidine-1-carbothioamide
SMILESCCC(C)N(C)C1CCN(C(=S)Nc2cccc(OC)c2)CC1
InChIInChI=1S/C18H29N3OS/c1-5-14(2)20(3)16-9-11-21(12-10-16)18(23)19-15-7-6-8-17(13-15)22-4/h6-8,13-14,16H,5,9-12H2,1-4H3,(H,19,23)
InChIKeyBCSDSNZEZWYDSX-UHFFFAOYSA-N
XLogP3.59
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxyphenyl)piperazine
CID 81430
1-(3-(3-Morpholinopropoxy)phenyl)-3-phenylurea
CID 25015710
N-(4-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
CID 674781
1-Benzyl-3-(3-methoxyphenyl)thiourea
CID 698354
1-(3-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751698
N-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
CID 805407
3-(3-Methoxyphenyl)-1,1-dimethylurea
CID 34178
1-(2,5-Dimethoxyphenyl)-3-methyl-2-thiourea
CID 853980
N-ethyl-3-methoxyaniline
CID 586008
(3-Methoxyphenyl)thiourea
CID 696326
1-(2,5-Dimethoxyphenyl)-3-propyl-2-thiourea
CID 3490298
N-(3,5-dimethoxyphenyl)-1-propylpiperidin-4-amine
CID 742837

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(methyl)amino]-N-(3-methoxyphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[butan-2-yl(methyl)amino]-N-(3-methoxyphenyl)piperidine-1-carbothioamide (CID 3331187) is 4-[butan-2-yl(methyl)amino]-N-(3-methoxyphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[butan-2-yl(methyl)amino]-N-(3-methoxyphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[butan-2-yl(methyl)amino]-N-(3-methoxyphenyl)piperidine-1-carbothioamide is CCC(C)N(C)C1CCN(C(=S)Nc2cccc(OC)c2)CC1.
What is the InChIKey of 4-[butan-2-yl(methyl)amino]-N-(3-methoxyphenyl)piperidine-1-carbothioamide?
The InChIKey is BCSDSNZEZWYDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-5-14(2)20(3)16-9-11-21(12-10-16)18(23)19-15-7-6-8-17(13-15)22-4/h6-8,13-14,16H,5,9-12H2,1-4H3,(H,19,23).
What are the key properties of 4-[butan-2-yl(methyl)amino]-N-(3-methoxyphenyl)piperidine-1-carbothioamide?
4-[butan-2-yl(methyl)amino]-N-(3-methoxyphenyl)piperidine-1-carbothioamide has a molecular weight of 335.52 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(methyl)amino]-N-(3-methoxyphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3331187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).