1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide

C14H18ClN3OS — CID 102666009

IUPAC1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2ccc(C(N)=S)cc2Cl)CC1
InChIInChI=1S/C14H18ClN3OS/c15-12-7-10(14(17)20)1-2-11(12)8-18-5-3-9(4-6-18)13(16)19/h1-2,7,9H,3-6,8H2,(H2,16,19)(H2,17,20)
InChIKeyBCZZAAKDJJFPLW-UHFFFAOYSA-N
MW311.84 g/mol
LogP1.67
Rot. Bonds4

About 1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide

1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 102666009) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide
PubChem CID102666009
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2ccc(C(N)=S)cc2Cl)CC1
InChIInChI=1S/C14H18ClN3OS/c15-12-7-10(14(17)20)1-2-11(12)8-18-5-3-9(4-6-18)13(16)19/h1-2,7,9H,3-6,8H2,(H2,16,19)(H2,17,20)
InChIKeyBCZZAAKDJJFPLW-UHFFFAOYSA-N
XLogP1.67
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 51.67
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

1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide
CID 114481694
1-[[4-(aminomethyl)-2-chlorophenyl]methyl]piperidine-4-carboxamide
CID 102662708
3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 102666137
1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 3889228
N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 102666341
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide
CID 102666075
3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 102666368
1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide
CID 24696058
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide
CID 102666225
3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 102666268
1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-4-carboxamide
CID 104969517
3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102666281

Frequently Asked Questions

What is the IUPAC name of 1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide (CID 102666009) is 1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide is NC(=O)C1CCN(Cc2ccc(C(N)=S)cc2Cl)CC1.
What is the InChIKey of 1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is BCZZAAKDJJFPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c15-12-7-10(14(17)20)1-2-11(12)8-18-5-3-9(4-6-18)13(16)19/h1-2,7,9H,3-6,8H2,(H2,16,19)(H2,17,20).
What are the key properties of 1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide?
1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 311.84 g/mol, XLogP of 1.67, 4 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)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 102666009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).