N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide

C14H17Cl2N3OS — CID 61123543

IUPACN-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide
SMILESCN1CCC(NC(=O)c2cccc(Cl)c2Cl)(C(N)=S)CC1
InChIInChI=1S/C14H17Cl2N3OS/c1-19-7-5-14(6-8-19,13(17)21)18-12(20)9-3-2-4-10(15)11(9)16/h2-4H,5-8H2,1H3,(H2,17,21)(H,18,20)
InChIKeyAMXHFXYHLRDGTK-UHFFFAOYSA-N
MW346.28 g/mol
LogP2.47
Rot. Bonds3

About N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide

N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide (PubChem CID 61123543) has the molecular formula C14H17Cl2N3OS and a molecular weight of 346.28 g/mol. Its IUPAC name is N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide
PubChem CID61123543
Molecular FormulaC14H17Cl2N3OS
Molecular Weight346.28 g/mol
Exact Mass345.05
IUPAC NameN-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide
SMILESCN1CCC(NC(=O)c2cccc(Cl)c2Cl)(C(N)=S)CC1
InChIInChI=1S/C14H17Cl2N3OS/c1-19-7-5-14(6-8-19,13(17)21)18-12(20)9-3-2-4-10(15)11(9)16/h2-4H,5-8H2,1H3,(H2,17,21)(H,18,20)
InChIKeyAMXHFXYHLRDGTK-UHFFFAOYSA-N
XLogP2.47
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 52.47
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-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-chloro-4-methylbenzamide
CID 106861279
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide
CID 103220766
2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide
CID 107961722
N-(1-carbamothioylcyclohexyl)-2,6-dichlorobenzamide
CID 61118938
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide
CID 103510987
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 61122555
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-5-ethylfuran-2-carboxamide
CID 79095992
1-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-(3-fluorophenyl)urea
CID 61123946
2,3-dichloro-N-(3-methylpyrrolidin-3-yl)benzamide
CID 107422948
N-(4-carbamothioyl-1-methylpiperidin-4-yl)azepane-1-carboxamide
CID 79152894
2-bromo-N-(1-carbamothioylcyclopentyl)-3-methylbenzamide
CID 107982246
N-[2-[(2R)-2-amino-3-sulfanylpropyl]-1-methylpiperidin-2-yl]-2,3-dichlorobenzamide
CID 57229647

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide (CID 61123543) is N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide is CN1CCC(NC(=O)c2cccc(Cl)c2Cl)(C(N)=S)CC1.
What is the InChIKey of N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide?
The InChIKey is AMXHFXYHLRDGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3OS/c1-19-7-5-14(6-8-19,13(17)21)18-12(20)9-3-2-4-10(15)11(9)16/h2-4H,5-8H2,1H3,(H2,17,21)(H,18,20).
What are the key properties of N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide?
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide has a molecular weight of 346.28 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide is sourced from PubChem (CID 61123543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).