4-(4-methylbenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide

C17H22N2OS — CID 2741445

IUPAC4-(4-methylbenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide
SMILESC=CCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H22N2OS/c1-3-10-18-17(21)19-11-8-15(9-12-19)16(20)14-6-4-13(2)5-7-14/h3-7,15H,1,8-12H2,2H3,(H,18,21)
InChIKeyFSBDEKJPXKGCJS-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.95
Rot. Bonds4

About 4-(4-methylbenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide

4-(4-methylbenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide (PubChem CID 2741445) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 4-(4-methylbenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-methylbenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide
PubChem CID2741445
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name4-(4-methylbenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide
SMILESC=CCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H22N2OS/c1-3-10-18-17(21)19-11-8-15(9-12-19)16(20)14-6-4-13(2)5-7-14/h3-7,15H,1,8-12H2,2H3,(H,18,21)
InChIKeyFSBDEKJPXKGCJS-UHFFFAOYSA-N
XLogP2.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylbenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide?
The IUPAC name of 4-(4-methylbenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide (CID 2741445) is 4-(4-methylbenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-(4-methylbenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide?
The canonical SMILES for 4-(4-methylbenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide is C=CCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 4-(4-methylbenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide?
The InChIKey is FSBDEKJPXKGCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-3-10-18-17(21)19-11-8-15(9-12-19)16(20)14-6-4-13(2)5-7-14/h3-7,15H,1,8-12H2,2H3,(H,18,21).
What are the key properties of 4-(4-methylbenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide?
4-(4-methylbenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide has a molecular weight of 302.44 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylbenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide is sourced from PubChem (CID 2741445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).