4-(4-chlorobenzoyl)-N-methylpiperidine-1-carbothioamide

C14H17ClN2OS — CID 1438125

IUPAC4-(4-chlorobenzoyl)-N-methylpiperidine-1-carbothioamide
SMILESCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H17ClN2OS/c1-16-14(19)17-8-6-11(7-9-17)13(18)10-2-4-12(15)5-3-10/h2-5,11H,6-9H2,1H3,(H,16,19)
InChIKeyHBCBQHDHHZGDEP-UHFFFAOYSA-N
MW296.82 g/mol
LogP2.74
Rot. Bonds2

About 4-(4-chlorobenzoyl)-N-methylpiperidine-1-carbothioamide

4-(4-chlorobenzoyl)-N-methylpiperidine-1-carbothioamide (PubChem CID 1438125) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-N-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-N-methylpiperidine-1-carbothioamide
PubChem CID1438125
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name4-(4-chlorobenzoyl)-N-methylpiperidine-1-carbothioamide
SMILESCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H17ClN2OS/c1-16-14(19)17-8-6-11(7-9-17)13(18)10-2-4-12(15)5-3-10/h2-5,11H,6-9H2,1H3,(H,16,19)
InChIKeyHBCBQHDHHZGDEP-UHFFFAOYSA-N
XLogP2.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-N-methylpiperidine-1-carbothioamide?
The IUPAC name of 4-(4-chlorobenzoyl)-N-methylpiperidine-1-carbothioamide (CID 1438125) is 4-(4-chlorobenzoyl)-N-methylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-(4-chlorobenzoyl)-N-methylpiperidine-1-carbothioamide?
The canonical SMILES for 4-(4-chlorobenzoyl)-N-methylpiperidine-1-carbothioamide is CNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorobenzoyl)-N-methylpiperidine-1-carbothioamide?
The InChIKey is HBCBQHDHHZGDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-16-14(19)17-8-6-11(7-9-17)13(18)10-2-4-12(15)5-3-10/h2-5,11H,6-9H2,1H3,(H,16,19).
What are the key properties of 4-(4-chlorobenzoyl)-N-methylpiperidine-1-carbothioamide?
4-(4-chlorobenzoyl)-N-methylpiperidine-1-carbothioamide has a molecular weight of 296.82 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-N-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 1438125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).