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

C20H26N4S — CID 134437838

IUPACN-(4,6-dimethyl-2-pyridinyl)-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(Cc3ccccc3C)CC2)c1
InChIInChI=1S/C20H26N4S/c1-15-12-17(3)21-19(13-15)22-20(25)24-10-8-23(9-11-24)14-18-7-5-4-6-16(18)2/h4-7,12-13H,8-11,14H2,1-3H3,(H,21,22,25)
InChIKeyXVDMYJCSZGEGAQ-UHFFFAOYSA-N
MW354.52 g/mol
LogP3.52
Rot. Bonds3

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

N-(4,6-dimethyl-2-pyridinyl)-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 134437838) has the molecular formula C20H26N4S and a molecular weight of 354.52 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-pyridinyl)-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-pyridinyl)-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
PubChem CID134437838
Molecular FormulaC20H26N4S
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(Cc3ccccc3C)CC2)c1
InChIInChI=1S/C20H26N4S/c1-15-12-17(3)21-19(13-15)22-20(25)24-10-8-23(9-11-24)14-18-7-5-4-6-16(18)2/h4-7,12-13H,8-11,14H2,1-3H3,(H,21,22,25)
InChIKeyXVDMYJCSZGEGAQ-UHFFFAOYSA-N
XLogP3.52
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.52
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

4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
CID 134437755
4-[(2,4-dichlorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 19289331
N-butan-2-yl-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289719
methyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
CID 19388508
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289742
4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289620
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione
CID 153159025
4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291667
4-[(2,3-difluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 17024063
4-[(4-fluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289511
(2,5-dimethylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642232
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293452

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide (CID 134437838) is N-(4,6-dimethyl-2-pyridinyl)-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4,6-dimethyl-2-pyridinyl)-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4,6-dimethyl-2-pyridinyl)-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide is Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccccc3C)CC2)c1.
What is the InChIKey of N-(4,6-dimethyl-2-pyridinyl)-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is XVDMYJCSZGEGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4S/c1-15-12-17(3)21-19(13-15)22-20(25)24-10-8-23(9-11-24)14-18-7-5-4-6-16(18)2/h4-7,12-13H,8-11,14H2,1-3H3,(H,21,22,25).
What are the key properties of N-(4,6-dimethyl-2-pyridinyl)-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide?
N-(4,6-dimethyl-2-pyridinyl)-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 354.52 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-2-pyridinyl)-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 134437838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).