(2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide

C14H18ClN3OS — CID 8675882

IUPAC(2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide
SMILESCc1c(Cl)cccc1NC(=S)N1CCCC[C@H]1C(N)=O
InChIInChI=1S/C14H18ClN3OS/c1-9-10(15)5-4-6-11(9)17-14(20)18-8-3-2-7-12(18)13(16)19/h4-6,12H,2-3,7-8H2,1H3,(H2,16,19)(H,17,20)/t12-/m0/s1
InChIKeyARMZSFLKWBRZEJ-LBPRGKRZSA-N
MW311.84 g/mol
LogP2.69
Rot. Bonds2

About (2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide

(2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide (PubChem CID 8675882) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is (2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide
PubChem CID8675882
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name(2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide
SMILESCc1c(Cl)cccc1NC(=S)N1CCCC[C@H]1C(N)=O
InChIInChI=1S/C14H18ClN3OS/c1-9-10(15)5-4-6-11(9)17-14(20)18-8-3-2-7-12(18)13(16)19/h4-6,12H,2-3,7-8H2,1H3,(H2,16,19)(H,17,20)/t12-/m0/s1
InChIKeyARMZSFLKWBRZEJ-LBPRGKRZSA-N
XLogP2.69
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(2-fluorophenyl)carbamothioyl]piperidine-2-carboxamide
CID 8675880
1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide
CID 107096844
(2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide
CID 8628848
(2R)-1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]pyrrolidine-2-carboxamide
CID 91836434
(2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 8680082
1-benzoyl-N-(3-chloro-2-methylphenyl)pyrrolidine-2-carboxamide
CID 46756268
methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743351
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 899552
(2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 9235389
1-[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 9443547
1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
CID 2730972
(2R)-1-[(4-ethylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 8680102

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide (CID 8675882) is (2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide is Cc1c(Cl)cccc1NC(=S)N1CCCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide?
The InChIKey is ARMZSFLKWBRZEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-9-10(15)5-4-6-11(9)17-14(20)18-8-3-2-7-12(18)13(16)19/h4-6,12H,2-3,7-8H2,1H3,(H2,16,19)(H,17,20)/t12-/m0/s1.
What are the key properties of (2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide?
(2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide has a molecular weight of 311.84 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-2-carboxamide is sourced from PubChem (CID 8675882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).