3-chloro-N-(4-methylpiperidine-1-carbothioyl)benzamide

C14H17ClN2OS — CID 4940435

IUPAC3-chloro-N-(4-methylpiperidine-1-carbothioyl)benzamide
SMILESCC1CCN(C(=S)NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H17ClN2OS/c1-10-5-7-17(8-6-10)14(19)16-13(18)11-3-2-4-12(15)9-11/h2-4,9-10H,5-8H2,1H3,(H,16,18,19)
InChIKeyLJZCPLMPAWTLLY-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.09
Rot. Bonds1

About 3-chloro-N-(4-methylpiperidine-1-carbothioyl)benzamide

3-chloro-N-(4-methylpiperidine-1-carbothioyl)benzamide (PubChem CID 4940435) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 3-chloro-N-(4-methylpiperidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(4-methylpiperidine-1-carbothioyl)benzamide
PubChem CID4940435
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name3-chloro-N-(4-methylpiperidine-1-carbothioyl)benzamide
SMILESCC1CCN(C(=S)NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H17ClN2OS/c1-10-5-7-17(8-6-10)14(19)16-13(18)11-3-2-4-12(15)9-11/h2-4,9-10H,5-8H2,1H3,(H,16,18,19)
InChIKeyLJZCPLMPAWTLLY-UHFFFAOYSA-N
XLogP3.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.09
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-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide
CID 54788356
3-chloro-N-(dimethylcarbamothioyl)benzamide
CID 2302012
N-(3-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 707662
methyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate
CID 17175572
3-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide
CID 4940684
ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231025
N-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide
CID 17376762
3-chloro-N-[cyclohexyl(methyl)carbamothioyl]benzamide
CID 4940486
3-chloro-N-(3-methylcyclopentyl)benzamide
CID 114549458
3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 62527858
3-chloro-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]benzamide
CID 46463549
3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide
CID 17339658

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-methylpiperidine-1-carbothioyl)benzamide?
The IUPAC name of 3-chloro-N-(4-methylpiperidine-1-carbothioyl)benzamide (CID 4940435) is 3-chloro-N-(4-methylpiperidine-1-carbothioyl)benzamide.
What is the SMILES notation for 3-chloro-N-(4-methylpiperidine-1-carbothioyl)benzamide?
The canonical SMILES for 3-chloro-N-(4-methylpiperidine-1-carbothioyl)benzamide is CC1CCN(C(=S)NC(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-chloro-N-(4-methylpiperidine-1-carbothioyl)benzamide?
The InChIKey is LJZCPLMPAWTLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-10-5-7-17(8-6-10)14(19)16-13(18)11-3-2-4-12(15)9-11/h2-4,9-10H,5-8H2,1H3,(H,16,18,19).
What are the key properties of 3-chloro-N-(4-methylpiperidine-1-carbothioyl)benzamide?
3-chloro-N-(4-methylpiperidine-1-carbothioyl)benzamide has a molecular weight of 296.82 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-methylpiperidine-1-carbothioyl)benzamide is sourced from PubChem (CID 4940435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).