1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide

C14H17ClN2OS — CID 107096844

IUPAC1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide
SMILESCc1c(Cl)cccc1C(=O)N1CCCCC1C(N)=S
InChIInChI=1S/C14H17ClN2OS/c1-9-10(5-4-6-11(9)15)14(18)17-8-3-2-7-12(17)13(16)19/h4-6,12H,2-3,7-8H2,1H3,(H2,16,19)
InChIKeyWVYPLUILNVXKEQ-UHFFFAOYSA-N
MW296.82 g/mol
LogP2.93
Rot. Bonds2

About 1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide

1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide (PubChem CID 107096844) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide.

Molecular Properties

Compound Name1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide
PubChem CID107096844
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide
SMILESCc1c(Cl)cccc1C(=O)N1CCCCC1C(N)=S
InChIInChI=1S/C14H17ClN2OS/c1-9-10(5-4-6-11(9)15)14(18)17-8-3-2-7-12(17)13(16)19/h4-6,12H,2-3,7-8H2,1H3,(H2,16,19)
InChIKeyWVYPLUILNVXKEQ-UHFFFAOYSA-N
XLogP2.93
TPSA46.33 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 ≤ 52.93
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

(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 107095991
1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide
CID 106861306
(3-chloro-2-methylphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 107098111
[2-(2-aminoethyl)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107098180
(2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide
CID 8675882
methyl 1-(2-chlorobenzoyl)piperidine-2-carboxylate
CID 115280036
1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 16790921
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
1-(2,4-dihydroxybenzoyl)piperidine-2-carbothioamide
CID 107722124
methyl (2R)-1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 81002507
methyl 1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 80975676
1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide
CID 103220798

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide?
The IUPAC name of 1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide (CID 107096844) is 1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide.
What is the SMILES notation for 1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide?
The canonical SMILES for 1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide is Cc1c(Cl)cccc1C(=O)N1CCCCC1C(N)=S.
What is the InChIKey of 1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide?
The InChIKey is WVYPLUILNVXKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-9-10(5-4-6-11(9)15)14(18)17-8-3-2-7-12(17)13(16)19/h4-6,12H,2-3,7-8H2,1H3,(H2,16,19).
What are the key properties of 1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide?
1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide has a molecular weight of 296.82 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide is sourced from PubChem (CID 107096844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).