N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide

C18H17Cl4N3S — CID 19574561

IUPACN-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
SMILESS=C(Nc1cc(Cl)ccc1Cl)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H17Cl4N3S/c19-13-2-4-15(21)17(10-13)23-18(26)25-7-5-24(6-8-25)11-12-1-3-14(20)16(22)9-12/h1-4,9-10H,5-8,11H2,(H,23,26)
InChIKeyCXCCRPTYGBTMIV-UHFFFAOYSA-N
MW449.23 g/mol
LogP5.81
Rot. Bonds3

About N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide

N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19574561) has the molecular formula C18H17Cl4N3S and a molecular weight of 449.23 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
PubChem CID19574561
Molecular FormulaC18H17Cl4N3S
Molecular Weight449.23 g/mol
Exact Mass446.99
IUPAC NameN-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
SMILESS=C(Nc1cc(Cl)ccc1Cl)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H17Cl4N3S/c19-13-2-4-15(21)17(10-13)23-18(26)25-7-5-24(6-8-25)11-12-1-3-14(20)16(22)9-12/h1-4,9-10H,5-8,11H2,(H,23,26)
InChIKeyCXCCRPTYGBTMIV-UHFFFAOYSA-N
XLogP5.81
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.23
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dichlorophenyl)-4-propylpiperazine-1-carbothioamide
CID 17284621
4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 2957065
N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289628
N-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19289339
N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
CID 100569705
N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 3447571
N-(2,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 19655390
(2,4-dichlorophenyl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295205
4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 4770339
4-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574596
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289412
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 17087722

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide (CID 19574561) is N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide is S=C(Nc1cc(Cl)ccc1Cl)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is CXCCRPTYGBTMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl4N3S/c19-13-2-4-15(21)17(10-13)23-18(26)25-7-5-24(6-8-25)11-12-1-3-14(20)16(22)9-12/h1-4,9-10H,5-8,11H2,(H,23,26).
What are the key properties of N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide?
N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 449.23 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19574561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).