N-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide

C18H21ClN4S — CID 3267098

IUPACN-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(c3cccc(C)n3)CC2)c(Cl)c1
InChIInChI=1S/C18H21ClN4S/c1-13-6-7-16(15(19)12-13)21-18(24)23-10-8-22(9-11-23)17-5-3-4-14(2)20-17/h3-7,12H,8-11H2,1-2H3,(H,21,24)
InChIKeyMMNGWCDRFJMLNS-UHFFFAOYSA-N
MW360.91 g/mol
LogP3.87
Rot. Bonds2

About N-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide

N-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide (PubChem CID 3267098) has the molecular formula C18H21ClN4S and a molecular weight of 360.91 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
PubChem CID3267098
Molecular FormulaC18H21ClN4S
Molecular Weight360.91 g/mol
Exact Mass360.12
IUPAC NameN-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(c3cccc(C)n3)CC2)c(Cl)c1
InChIInChI=1S/C18H21ClN4S/c1-13-6-7-16(15(19)12-13)21-18(24)23-10-8-22(9-11-23)17-5-3-4-14(2)20-17/h3-7,12H,8-11H2,1-2H3,(H,21,24)
InChIKeyMMNGWCDRFJMLNS-UHFFFAOYSA-N
XLogP3.87
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
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-(2-chloro-4-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide
CID 3807205
N-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
CID 3589164
4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide
CID 3550646
N-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 23995873
N-(2,5-dimethylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 3680055
N-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide
CID 17171473
N-[(4-methoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 3676377
N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289628
4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide
CID 20787689
N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19654650
N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374190
N-(2-chloro-4-methylphenyl)-4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921210

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide (CID 3267098) is N-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide is Cc1ccc(NC(=S)N2CCN(c3cccc(C)n3)CC2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is MMNGWCDRFJMLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4S/c1-13-6-7-16(15(19)12-13)21-18(24)23-10-8-22(9-11-23)17-5-3-4-14(2)20-17/h3-7,12H,8-11H2,1-2H3,(H,21,24).
What are the key properties of N-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide?
N-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide has a molecular weight of 360.91 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3267098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).