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

C17H17Cl3N4S — CID 3807205

IUPACN-(2-chloro-4-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(c3c(Cl)cncc3Cl)CC2)c(Cl)c1
InChIInChI=1S/C17H17Cl3N4S/c1-11-2-3-15(12(18)8-11)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)
InChIKeyZIHZOVMJBDZEAP-UHFFFAOYSA-N
MW415.78 g/mol
LogP4.87
Rot. Bonds2

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

N-(2-chloro-4-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide (PubChem CID 3807205) has the molecular formula C17H17Cl3N4S and a molecular weight of 415.78 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide
PubChem CID3807205
Molecular FormulaC17H17Cl3N4S
Molecular Weight415.78 g/mol
Exact Mass414.02
IUPAC NameN-(2-chloro-4-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(c3c(Cl)cncc3Cl)CC2)c(Cl)c1
InChIInChI=1S/C17H17Cl3N4S/c1-11-2-3-15(12(18)8-11)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)
InChIKeyZIHZOVMJBDZEAP-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-(4-chloro-2-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide
CID 3567207
N-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 3267098
4-(3,5-dichloro-4-pyridinyl)-N-(2,4-dimethylphenyl)piperazine-1-carboxamide
CID 23827340
4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide
CID 3550646
N-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 3608036
N-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
CID 3589164
4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide
CID 23912933
4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide
CID 20787689
N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374190
4-(3,5-dichloro-4-pyridinyl)-N-(5-fluoro-2-methylphenyl)piperazine-1-carboxamide
CID 23856810
N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289628
N-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide
CID 17171473

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide (CID 3807205) is N-(2-chloro-4-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide is Cc1ccc(NC(=S)N2CCN(c3c(Cl)cncc3Cl)CC2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is ZIHZOVMJBDZEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3N4S/c1-11-2-3-15(12(18)8-11)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-(2-chloro-4-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide?
N-(2-chloro-4-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-(2-chloro-4-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3807205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).