1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide

C18H18Cl2N4S2 — CID 4076221

IUPAC1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)N1CCN(C(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H18Cl2N4S2/c19-13-1-5-15(6-2-13)21-17(25)23-9-11-24(12-10-23)18(26)22-16-7-3-14(20)4-8-16/h1-8H,9-12H2,(H,21,25)(H,22,26)
InChIKeyFCWNQPGUAADBBZ-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.70
Rot. Bonds2

About 1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide

1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide (PubChem CID 4076221) has the molecular formula C18H18Cl2N4S2 and a molecular weight of 425.41 g/mol. Its IUPAC name is 1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide.

Molecular Properties

Compound Name1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
PubChem CID4076221
Molecular FormulaC18H18Cl2N4S2
Molecular Weight425.41 g/mol
Exact Mass424.03
IUPAC Name1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)N1CCN(C(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H18Cl2N4S2/c19-13-1-5-15(6-2-13)21-17(25)23-9-11-24(12-10-23)18(26)22-16-7-3-14(20)4-8-16/h1-8H,9-12H2,(H,21,25)(H,22,26)
InChIKeyFCWNQPGUAADBBZ-UHFFFAOYSA-N
XLogP4.70
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.70
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

4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
N-(4-chlorophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide
CID 162655838
4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide
CID 8743565
4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 17299706
N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9217847
4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide
CID 3585498
methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743307
4-(4-bromophenyl)-N-(4-chlorophenyl)-4-hydroxypiperidine-1-carbothioamide
CID 3543249
N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
CID 4225645
(2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 892891
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 2011627

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide?
The IUPAC name of 1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide (CID 4076221) is 1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide.
What is the SMILES notation for 1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide?
The canonical SMILES for 1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide is S=C(Nc1ccc(Cl)cc1)N1CCN(C(=S)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide?
The InChIKey is FCWNQPGUAADBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4S2/c19-13-1-5-15(6-2-13)21-17(25)23-9-11-24(12-10-23)18(26)22-16-7-3-14(20)4-8-16/h1-8H,9-12H2,(H,21,25)(H,22,26).
What are the key properties of 1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide?
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide has a molecular weight of 425.41 g/mol, XLogP of 4.70, 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(4-chlorophenyl)piperazine-1,4-dicarbothioamide is sourced from PubChem (CID 4076221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).