N-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide

C19H21Cl2N3S — CID 23910009

IUPACN-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(N2CCN(C(=S)Nc3ccc(Cl)c(Cl)c3)CC2C)c1
InChIInChI=1S/C19H21Cl2N3S/c1-13-4-3-5-16(10-13)24-9-8-23(12-14(24)2)19(25)22-15-6-7-17(20)18(21)11-15/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,22,25)
InChIKeyUWTSIZKSVICDHU-UHFFFAOYSA-N
MW394.37 g/mol
LogP5.21
Rot. Bonds2

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

N-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide (PubChem CID 23910009) has the molecular formula C19H21Cl2N3S and a molecular weight of 394.37 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide
PubChem CID23910009
Molecular FormulaC19H21Cl2N3S
Molecular Weight394.37 g/mol
Exact Mass393.08
IUPAC NameN-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(N2CCN(C(=S)Nc3ccc(Cl)c(Cl)c3)CC2C)c1
InChIInChI=1S/C19H21Cl2N3S/c1-13-4-3-5-16(10-13)24-9-8-23(12-14(24)2)19(25)22-15-6-7-17(20)18(21)11-15/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,22,25)
InChIKeyUWTSIZKSVICDHU-UHFFFAOYSA-N
XLogP5.21
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.37
LogP ≤ 55.21
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

1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide
CID 20788469
N-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 19655308
N-(3-fluorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 4521952
N-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 17299128
N-(5-chloro-2-methylphenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 3330309
N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
CID 4744709
N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 2955625
N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 17269939
(3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 2207452
4-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 19654424
3-methyl-4-(3-methylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3322632
3-chloro-6-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridazine
CID 15124627

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide (CID 23910009) is N-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide is Cc1cccc(N2CCN(C(=S)Nc3ccc(Cl)c(Cl)c3)CC2C)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is UWTSIZKSVICDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3S/c1-13-4-3-5-16(10-13)24-9-8-23(12-14(24)2)19(25)22-15-6-7-17(20)18(21)11-15/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,22,25).
What are the key properties of N-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide?
N-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 394.37 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 23910009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).