4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide

C19H21Cl2N3O2S — CID 19654680

IUPAC4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc(OC)c1
InChIInChI=1S/C19H21Cl2N3O2S/c1-25-15-9-13(10-16(12-15)26-2)22-19(27)24-7-5-23(6-8-24)14-3-4-17(20)18(21)11-14/h3-4,9-12H,5-8H2,1-2H3,(H,22,27)
InChIKeyWGZQECCYZMYYGQ-UHFFFAOYSA-N
MW426.37 g/mol
LogP4.53
Rot. Bonds4

About 4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide

4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide (PubChem CID 19654680) has the molecular formula C19H21Cl2N3O2S and a molecular weight of 426.37 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide
PubChem CID19654680
Molecular FormulaC19H21Cl2N3O2S
Molecular Weight426.37 g/mol
Exact Mass425.07
IUPAC Name4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc(OC)c1
InChIInChI=1S/C19H21Cl2N3O2S/c1-25-15-9-13(10-16(12-15)26-2)22-19(27)24-7-5-23(6-8-24)14-3-4-17(20)18(21)11-14/h3-4,9-12H,5-8H2,1-2H3,(H,22,27)
InChIKeyWGZQECCYZMYYGQ-UHFFFAOYSA-N
XLogP4.53
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372757
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
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-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19654650
4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 2170839
4-(3,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 53257140
1-(3,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)thiourea
CID 5078814
N-(4-anilinophenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3890089
3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17127951
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3547091
sodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid
CID 54608754

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide (CID 19654680) is 4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide is COc1cc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc(OC)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is WGZQECCYZMYYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2S/c1-25-15-9-13(10-16(12-15)26-2)22-19(27)24-7-5-23(6-8-24)14-3-4-17(20)18(21)11-14/h3-4,9-12H,5-8H2,1-2H3,(H,22,27).
What are the key properties of 4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide?
4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 426.37 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19654680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).