3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide

C16H22N2OS — CID 103495637

IUPAC3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide
SMILESCC(C)C1CCN(C(=O)c2cccc(C(N)=S)c2)CC1
InChIInChI=1S/C16H22N2OS/c1-11(2)12-6-8-18(9-7-12)16(19)14-5-3-4-13(10-14)15(17)20/h3-5,10-12H,6-9H2,1-2H3,(H2,17,20)
InChIKeyMZMFQMOIWGUILK-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.83
Rot. Bonds3

About 3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide

3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide (PubChem CID 103495637) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide
PubChem CID103495637
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide
SMILESCC(C)C1CCN(C(=O)c2cccc(C(N)=S)c2)CC1
InChIInChI=1S/C16H22N2OS/c1-11(2)12-6-8-18(9-7-12)16(19)14-5-3-4-13(10-14)15(17)20/h3-5,10-12H,6-9H2,1-2H3,(H2,17,20)
InChIKeyMZMFQMOIWGUILK-UHFFFAOYSA-N
XLogP2.83
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.83
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

3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide
CID 24698917
3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid
CID 103925973
3-(4-propylpiperazine-1-carbonyl)benzenecarbothioamide
CID 24689662
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-methylbenzamide
CID 119520999
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide
CID 115559904
3-[4-(propan-2-ylamino)piperidine-1-carbonyl]benzamide
CID 90380541
(4-amino-3-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103821216
2-(1-benzoylpiperidin-4-yl)propanamide
CID 70046438
(4-amino-3-bromophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495489
[4-(1-chloroethyl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 106839026
[3-(aminomethyl)phenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 102978293

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide?
The IUPAC name of 3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide (CID 103495637) is 3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide.
What is the SMILES notation for 3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide?
The canonical SMILES for 3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide is CC(C)C1CCN(C(=O)c2cccc(C(N)=S)c2)CC1.
What is the InChIKey of 3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide?
The InChIKey is MZMFQMOIWGUILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-11(2)12-6-8-18(9-7-12)16(19)14-5-3-4-13(10-14)15(17)20/h3-5,10-12H,6-9H2,1-2H3,(H2,17,20).
What are the key properties of 3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide?
3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide has a molecular weight of 290.43 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylpiperidine-1-carbonyl)benzenecarbothioamide is sourced from PubChem (CID 103495637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).