1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide

C19H18Cl4N4S2 — CID 20788469

IUPAC1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide
SMILESCC1CN(C(=S)Nc2ccc(Cl)c(Cl)c2)CCN1C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl4N4S2/c1-11-10-26(18(28)24-12-2-4-14(20)16(22)8-12)6-7-27(11)19(29)25-13-3-5-15(21)17(23)9-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,24,28)(H,25,29)
InChIKeyUDKBDCBPBHRFPB-UHFFFAOYSA-N
MW508.33 g/mol
LogP6.40
Rot. Bonds2

About 1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide

1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide (PubChem CID 20788469) has the molecular formula C19H18Cl4N4S2 and a molecular weight of 508.33 g/mol. Its IUPAC name is 1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide.

Molecular Properties

Compound Name1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide
PubChem CID20788469
Molecular FormulaC19H18Cl4N4S2
Molecular Weight508.33 g/mol
Exact Mass505.97
IUPAC Name1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide
SMILESCC1CN(C(=S)Nc2ccc(Cl)c(Cl)c2)CCN1C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl4N4S2/c1-11-10-26(18(28)24-12-2-4-14(20)16(22)8-12)6-7-27(11)19(29)25-13-3-5-15(21)17(23)9-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,24,28)(H,25,29)
InChIKeyUDKBDCBPBHRFPB-UHFFFAOYSA-N
XLogP6.40
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.33
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-N,4-N-diphenylpiperazine-1,4-dicarbothioamide
CID 4085607
N-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 23910009
N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
CID 4744709
(2S,5S)-N-(3,4-dichlorophenyl)-5-ethyl-2-methylpiperidine-1-carbothioamide
CID 6922784
N-(3,4-dichlorophenyl)-5-ethyl-2-methylpiperidine-1-carbothioamide
CID 2725491
(2R,6R)-N-(3,4-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 40642543
N-(3,4-dichlorophenyl)morpholine-4-carbothioamide
CID 773259
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 19686698
(3R)-N-(3-chloro-4-methylphenyl)-3-hydroxypiperidine-1-carbothioamide
CID 8669572
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide?
The IUPAC name of 1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide (CID 20788469) is 1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide.
What is the SMILES notation for 1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide?
The canonical SMILES for 1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide is CC1CN(C(=S)Nc2ccc(Cl)c(Cl)c2)CCN1C(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide?
The InChIKey is UDKBDCBPBHRFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl4N4S2/c1-11-10-26(18(28)24-12-2-4-14(20)16(22)8-12)6-7-27(11)19(29)25-13-3-5-15(21)17(23)9-13/h2-5,8-9,11H,6-7,10H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide?
1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide has a molecular weight of 508.33 g/mol, XLogP of 6.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide is sourced from PubChem (CID 20788469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).