4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide

C19H23ClN4S — CID 134437755

IUPAC4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C19H23ClN4S/c1-14-11-15(2)21-18(12-14)22-19(25)24-9-7-23(8-10-24)13-16-5-3-4-6-17(16)20/h3-6,11-12H,7-10,13H2,1-2H3,(H,21,22,25)
InChIKeyRCUFXHNFIBRDCK-UHFFFAOYSA-N
MW374.94 g/mol
LogP3.87
Rot. Bonds3

About 4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide

4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide (PubChem CID 134437755) has the molecular formula C19H23ClN4S and a molecular weight of 374.94 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
PubChem CID134437755
Molecular FormulaC19H23ClN4S
Molecular Weight374.94 g/mol
Exact Mass374.13
IUPAC Name4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C19H23ClN4S/c1-14-11-15(2)21-18(12-14)22-19(25)24-9-7-23(8-10-24)13-16-5-3-4-6-17(16)20/h3-6,11-12H,7-10,13H2,1-2H3,(H,21,22,25)
InChIKeyRCUFXHNFIBRDCK-UHFFFAOYSA-N
XLogP3.87
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.94
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-dimethyl-2-pyridinyl)-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 134437838
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291760
ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate
CID 19574505
4-[(2,4-dichlorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 19289331
4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide
CID 19574540
N-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide
CID 23934915
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 19574531
4-cyclohexyl-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
CID 134437833
4-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574537
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione
CID 153159025
3-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-1,3-diazinane-1-carbothioamide
CID 4307930
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289742

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide (CID 134437755) is 4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide is Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccccc3Cl)CC2)c1.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is RCUFXHNFIBRDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4S/c1-14-11-15(2)21-18(12-14)22-19(25)24-9-7-23(8-10-24)13-16-5-3-4-6-17(16)20/h3-6,11-12H,7-10,13H2,1-2H3,(H,21,22,25).
What are the key properties of 4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide has a molecular weight of 374.94 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 134437755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).