N-benzyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide

C16H20N4S — CID 10685638

IUPACN-benzyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide
SMILESS=C(NCc1ccccc1)N1CCC(c2cnc[nH]2)CC1
InChIInChI=1S/C16H20N4S/c21-16(18-10-13-4-2-1-3-5-13)20-8-6-14(7-9-20)15-11-17-12-19-15/h1-5,11-12,14H,6-10H2,(H,17,19)(H,18,21)
InChIKeyLXIIQVGCDOSCGF-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.66
Rot. Bonds3

About N-benzyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide

N-benzyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide (PubChem CID 10685638) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is N-benzyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide
PubChem CID10685638
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC NameN-benzyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide
SMILESS=C(NCc1ccccc1)N1CCC(c2cnc[nH]2)CC1
InChIInChI=1S/C16H20N4S/c21-16(18-10-13-4-2-1-3-5-13)20-8-6-14(7-9-20)15-11-17-12-19-15/h1-5,11-12,14H,6-10H2,(H,17,19)(H,18,21)
InChIKeyLXIIQVGCDOSCGF-UHFFFAOYSA-N
XLogP2.66
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-methylpiperidine-1-carbothioamide
CID 19653857
N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide;methane
CID 172873053
4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 17298095
(4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724671
(2S)-N-benzyl-2-(1H-imidazol-5-yl)cyclopropane-1-carboxamide;hydrochloride
CID 70189527
N-benzyl-4-methylimidazolidine-1-carbothioamide
CID 166803860
1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide
CID 43076523
4-(1H-imidazol-5-yl)-N-methyl-N-(4-methylsulfonylphenyl)piperidine-1-carboxamide
CID 100641520
3-cyclopentyl-1-[4-(1H-imidazol-5-yl)piperidin-1-yl]propan-1-one
CID 19097445
(2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide
CID 27235619
N-benzyl-4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide
CID 9284163
N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 19653683

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide?
The IUPAC name of N-benzyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide (CID 10685638) is N-benzyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide is S=C(NCc1ccccc1)N1CCC(c2cnc[nH]2)CC1.
What is the InChIKey of N-benzyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide?
The InChIKey is LXIIQVGCDOSCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c21-16(18-10-13-4-2-1-3-5-13)20-8-6-14(7-9-20)15-11-17-12-19-15/h1-5,11-12,14H,6-10H2,(H,17,19)(H,18,21).
What are the key properties of N-benzyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide?
N-benzyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide has a molecular weight of 300.43 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide is sourced from PubChem (CID 10685638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).