N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide

C17H26N2S — CID 2946484

IUPACN-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide
SMILESCCCCc1ccc(NC(=S)N2CCCC(C)C2)cc1
InChIInChI=1S/C17H26N2S/c1-3-4-7-15-8-10-16(11-9-15)18-17(20)19-12-5-6-14(2)13-19/h8-11,14H,3-7,12-13H2,1-2H3,(H,18,20)
InChIKeyOAWULUMDYNIAHL-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.46
Rot. Bonds4

About N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide

N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide (PubChem CID 2946484) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide
PubChem CID2946484
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC NameN-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide
SMILESCCCCc1ccc(NC(=S)N2CCCC(C)C2)cc1
InChIInChI=1S/C17H26N2S/c1-3-4-7-15-8-10-16(11-9-15)18-17(20)19-12-5-6-14(2)13-19/h8-11,14H,3-7,12-13H2,1-2H3,(H,18,20)
InChIKeyOAWULUMDYNIAHL-UHFFFAOYSA-N
XLogP4.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628911
(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
CID 785499
(3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide
CID 2545018
N-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide
CID 17255662
N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110890423
1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea
CID 9272620
N-(4-butylphenyl)-4-methylpiperidine-1-carboxamide
CID 115581766
(3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide
CID 8969879
N-(4-butylphenyl)pyrrolidine-1-carboxamide
CID 6467545
(Z)-N-(4-butylphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108828149
(3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide
CID 27460717
4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
CID 9240911

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide?
The IUPAC name of N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide (CID 2946484) is N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide.
What is the SMILES notation for N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide?
The canonical SMILES for N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide is CCCCc1ccc(NC(=S)N2CCCC(C)C2)cc1.
What is the InChIKey of N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide?
The InChIKey is OAWULUMDYNIAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-3-4-7-15-8-10-16(11-9-15)18-17(20)19-12-5-6-14(2)13-19/h8-11,14H,3-7,12-13H2,1-2H3,(H,18,20).
What are the key properties of N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide?
N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide has a molecular weight of 290.48 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 2946484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).