1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide

C13H16ClN3OS — CID 55180077

IUPAC1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide
SMILESNC(=O)C1CCCCN1c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C13H16ClN3OS/c14-9-7-8(13(16)19)4-5-10(9)17-6-2-1-3-11(17)12(15)18/h4-5,7,11H,1-3,6H2,(H2,15,18)(H2,16,19)
InChIKeyJPRFAVBTTRRULM-UHFFFAOYSA-N
MW297.81 g/mol
LogP1.82
Rot. Bonds3

About 1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide

1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide (PubChem CID 55180077) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide
PubChem CID55180077
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide
SMILESNC(=O)C1CCCCN1c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C13H16ClN3OS/c14-9-7-8(13(16)19)4-5-10(9)17-6-2-1-3-11(17)12(15)18/h4-5,7,11H,1-3,6H2,(H2,15,18)(H2,16,19)
InChIKeyJPRFAVBTTRRULM-UHFFFAOYSA-N
XLogP1.82
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 63086947
3-chloro-4-piperidin-1-ylbenzenecarbothioamide
CID 63087102
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide
CID 82747165
1-[2-chloro-4-(ethylaminomethyl)phenyl]piperidine-2-carboxamide
CID 81148490
1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide
CID 63087200
1-(4-amino-2-cyanophenyl)piperidine-2-carboxamide
CID 54985357
3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 63086939
1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide
CID 107934486
3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
CID 114003528
1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide
CID 79513346
1-(2-carbamothioyl-5-methoxyphenyl)piperidine-2-carboxamide
CID 81306763
1-(7-chloroquinolin-4-yl)piperidine-2-carboxamide
CID 173119535

Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide?
The IUPAC name of 1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide (CID 55180077) is 1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide.
What is the SMILES notation for 1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide?
The canonical SMILES for 1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide is NC(=O)C1CCCCN1c1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide?
The InChIKey is JPRFAVBTTRRULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c14-9-7-8(13(16)19)4-5-10(9)17-6-2-1-3-11(17)12(15)18/h4-5,7,11H,1-3,6H2,(H2,15,18)(H2,16,19).
What are the key properties of 1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide?
1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide has a molecular weight of 297.81 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide is sourced from PubChem (CID 55180077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).