N-(4-chloro-2-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide

C17H17Cl3N4S — CID 3567207

IUPACN-(4-chloro-2-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide
SMILESCc1cc(Cl)ccc1NC(=S)N1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C17H17Cl3N4S/c1-11-8-12(18)2-3-15(11)22-17(25)24-6-4-23(5-7-24)16-13(19)9-21-10-14(16)20/h2-3,8-10H,4-7H2,1H3,(H,22,25)
InChIKeyXPDXYGQRDUDDBJ-UHFFFAOYSA-N
MW415.78 g/mol
LogP4.87
Rot. Bonds2

About N-(4-chloro-2-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide

N-(4-chloro-2-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide (PubChem CID 3567207) has the molecular formula C17H17Cl3N4S and a molecular weight of 415.78 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide
PubChem CID3567207
Molecular FormulaC17H17Cl3N4S
Molecular Weight415.78 g/mol
Exact Mass414.02
IUPAC NameN-(4-chloro-2-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide
SMILESCc1cc(Cl)ccc1NC(=S)N1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C17H17Cl3N4S/c1-11-8-12(18)2-3-15(11)22-17(25)24-6-4-23(5-7-24)16-13(19)9-21-10-14(16)20/h2-3,8-10H,4-7H2,1H3,(H,22,25)
InChIKeyXPDXYGQRDUDDBJ-UHFFFAOYSA-N
XLogP4.87
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.78
LogP ≤ 54.87
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
4-(3,5-dichloro-4-pyridinyl)-N-(2,4-dimethylphenyl)piperazine-1-carboxamide
CID 23827340
4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide
CID 23912933
N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 3447571
N-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 4743681
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
N-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 3608036
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carboxamide
CID 3772899
4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide
CID 20787689
4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 854798
N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653628
4-(3,5-dichloro-4-pyridinyl)-N-(5-fluoro-2-methylphenyl)piperazine-1-carboxamide
CID 23856810

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide (CID 3567207) is N-(4-chloro-2-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide is Cc1cc(Cl)ccc1NC(=S)N1CCN(c2c(Cl)cncc2Cl)CC1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is XPDXYGQRDUDDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3N4S/c1-11-8-12(18)2-3-15(11)22-17(25)24-6-4-23(5-7-24)16-13(19)9-21-10-14(16)20/h2-3,8-10H,4-7H2,1H3,(H,22,25).
What are the key properties of N-(4-chloro-2-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide?
N-(4-chloro-2-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide has a molecular weight of 415.78 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3567207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).