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

C18H17Cl4N3S — CID 19289339

IUPACN-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H17Cl4N3S/c19-13-2-1-12(16(21)9-13)11-24-5-7-25(8-6-24)18(26)23-14-3-4-15(20)17(22)10-14/h1-4,9-10H,5-8,11H2,(H,23,26)
InChIKeyYFXDSYMRBNNTTB-UHFFFAOYSA-N
MW449.23 g/mol
LogP5.81
Rot. Bonds3

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

N-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19289339) has the molecular formula C18H17Cl4N3S and a molecular weight of 449.23 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
PubChem CID19289339
Molecular FormulaC18H17Cl4N3S
Molecular Weight449.23 g/mol
Exact Mass446.99
IUPAC NameN-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C18H17Cl4N3S/c19-13-2-1-12(16(21)9-13)11-24-5-7-25(8-6-24)18(26)23-14-3-4-15(20)17(22)10-14/h1-4,9-10H,5-8,11H2,(H,23,26)
InChIKeyYFXDSYMRBNNTTB-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-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574283
N-(1-benzylpyrazol-4-yl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19289357
4-benzyl-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574255
N-(3,4-dichlorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293335
N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19574561
N-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293308
N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
CID 4744709
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 972273
4-[(2,4-dichlorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 19289331
N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8561289
N-(3,4-dichlorophenyl)morpholine-4-carbothioamide
CID 773259

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide (CID 19289339) is N-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide is S=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is YFXDSYMRBNNTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl4N3S/c19-13-2-1-12(16(21)9-13)11-24-5-7-25(8-6-24)18(26)23-14-3-4-15(20)17(22)10-14/h1-4,9-10H,5-8,11H2,(H,23,26).
What are the key properties of N-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide?
N-(3,4-dichlorophenyl)-4-[(2,4-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-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19289339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).