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

C17H15Cl4N3S — CID 19654650

IUPACN-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide
SMILESS=C(Nc1cccc(Cl)c1Cl)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H15Cl4N3S/c18-12-5-4-11(10-14(12)20)23-6-8-24(9-7-23)17(25)22-15-3-1-2-13(19)16(15)21/h1-5,10H,6-9H2,(H,22,25)
InChIKeyKARSTCMCHZLKAX-UHFFFAOYSA-N
MW435.21 g/mol
LogP5.82
Rot. Bonds2

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

N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide (PubChem CID 19654650) has the molecular formula C17H15Cl4N3S and a molecular weight of 435.21 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide
PubChem CID19654650
Molecular FormulaC17H15Cl4N3S
Molecular Weight435.21 g/mol
Exact Mass432.97
IUPAC NameN-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide
SMILESS=C(Nc1cccc(Cl)c1Cl)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H15Cl4N3S/c18-12-5-4-11(10-14(12)20)23-6-8-24(9-7-23)17(25)22-15-3-1-2-13(19)16(15)21/h1-5,10H,6-9H2,(H,22,25)
InChIKeyKARSTCMCHZLKAX-UHFFFAOYSA-N
XLogP5.82
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.21
LogP ≤ 55.82
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

4-(3,4-dichlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
CID 19654639
4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654664
N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372751
N-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide
CID 17262191
4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 19654680
4-(3,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 53257140
sodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid
CID 54608754
4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 854798
N-(3-chloro-2-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654969
N-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 19655308
4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 23821709
4-(3-chloro-4-methylphenyl)-N-methylpiperazine-1-carbothioamide
CID 134096599

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide (CID 19654650) is N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide is S=C(Nc1cccc(Cl)c1Cl)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide?
The InChIKey is KARSTCMCHZLKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl4N3S/c18-12-5-4-11(10-14(12)20)23-6-8-24(9-7-23)17(25)22-15-3-1-2-13(19)16(15)21/h1-5,10H,6-9H2,(H,22,25).
What are the key properties of N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide?
N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide has a molecular weight of 435.21 g/mol, XLogP of 5.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19654650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).