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

C16H19ClN2OS — CID 3223599

IUPAC4-(4-chlorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide
SMILESC=CCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H19ClN2OS/c1-2-9-18-16(21)19-10-7-13(8-11-19)15(20)12-3-5-14(17)6-4-12/h2-6,13H,1,7-11H2,(H,18,21)
InChIKeyIRTVGNARXZRADT-UHFFFAOYSA-N
MW322.86 g/mol
LogP3.30
Rot. Bonds4

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

4-(4-chlorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide (PubChem CID 3223599) has the molecular formula C16H19ClN2OS and a molecular weight of 322.86 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide
PubChem CID3223599
Molecular FormulaC16H19ClN2OS
Molecular Weight322.86 g/mol
Exact Mass322.09
IUPAC Name4-(4-chlorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide
SMILESC=CCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H19ClN2OS/c1-2-9-18-16(21)19-10-7-13(8-11-19)15(20)12-3-5-14(17)6-4-12/h2-6,13H,1,7-11H2,(H,18,21)
InChIKeyIRTVGNARXZRADT-UHFFFAOYSA-N
XLogP3.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 53.30
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-chlorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide?
The IUPAC name of 4-(4-chlorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide (CID 3223599) is 4-(4-chlorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-(4-chlorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide?
The canonical SMILES for 4-(4-chlorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide is C=CCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide?
The InChIKey is IRTVGNARXZRADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2OS/c1-2-9-18-16(21)19-10-7-13(8-11-19)15(20)12-3-5-14(17)6-4-12/h2-6,13H,1,7-11H2,(H,18,21).
What are the key properties of 4-(4-chlorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide?
4-(4-chlorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide has a molecular weight of 322.86 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-N-prop-2-enylpiperidine-1-carbothioamide is sourced from PubChem (CID 3223599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).