N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]butanamide

C16H22ClN3OS — CID 935027

IUPACN-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1
InChIInChI=1S/C16H22ClN3OS/c1-2-7-14(21)19-16(22)18-13-9-6-8-12(17)15(13)20-10-4-3-5-11-20/h6,8-9H,2-5,7,10-11H2,1H3,(H2,18,19,21,22)
InChIKeyUDCRKLGIJJVBRP-UHFFFAOYSA-N
MW339.89 g/mol
LogP3.94
Rot. Bonds4

About N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]butanamide

N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]butanamide (PubChem CID 935027) has the molecular formula C16H22ClN3OS and a molecular weight of 339.89 g/mol. Its IUPAC name is N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]butanamide
PubChem CID935027
Molecular FormulaC16H22ClN3OS
Molecular Weight339.89 g/mol
Exact Mass339.12
IUPAC NameN-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1
InChIInChI=1S/C16H22ClN3OS/c1-2-7-14(21)19-16(22)18-13-9-6-8-12(17)15(13)20-10-4-3-5-11-20/h6,8-9H,2-5,7,10-11H2,1H3,(H2,18,19,21,22)
InChIKeyUDCRKLGIJJVBRP-UHFFFAOYSA-N
XLogP3.94
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 53.94
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

N-(3-chlorophenyl)-4-methyl-1-piperazinecarbothioamide
CID 881841
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
CID 935215
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-3-methylbutanamide
CID 951014
N-[[3-chloro-2-(1-pyrrolidinyl)anilino]-sulfanylidenemethyl]butanamide
CID 2227708
N-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide
CID 4967371
1'-[(3-Chlorophenyl)carbamothioyl]-1,4'-bipiperidine-4'-carboxamide
CID 1845726
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide
CID 3463345
N-(3-chlorophenyl)-4-ethylpiperazine-1-carbothioamide
CID 895682
N-[3-Chloro-4-(4-ethyl-piperazin-1-yl)-phenyl]-propionamide
CID 952830
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]butanamide
CID 1253256
N-(2-chlorophenyl)-4-ethylpiperazine-1-carbothioamide
CID 1311229
N-[3-chloro-4-(4-ethyl-1-piperazinyl)phenyl]hexanamide
CID 2066745

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]butanamide?
The IUPAC name of N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]butanamide (CID 935027) is N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]butanamide.
What is the SMILES notation for N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]butanamide?
The canonical SMILES for N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1.
What is the InChIKey of N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]butanamide?
The InChIKey is UDCRKLGIJJVBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3OS/c1-2-7-14(21)19-16(22)18-13-9-6-8-12(17)15(13)20-10-4-3-5-11-20/h6,8-9H,2-5,7,10-11H2,1H3,(H2,18,19,21,22).
What are the key properties of N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]butanamide?
N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]butanamide has a molecular weight of 339.89 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]butanamide is sourced from PubChem (CID 935027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).