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

C19H21Cl2N3S — CID 19655308

IUPACN-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(N2CCN(C(=S)Nc3cccc(Cl)c3Cl)CC2C)cc1
InChIInChI=1S/C19H21Cl2N3S/c1-13-6-8-15(9-7-13)24-11-10-23(12-14(24)2)19(25)22-17-5-3-4-16(20)18(17)21/h3-9,14H,10-12H2,1-2H3,(H,22,25)
InChIKeyHQUKMVPRPHHUKD-UHFFFAOYSA-N
MW394.37 g/mol
LogP5.21
Rot. Bonds2

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

N-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide (PubChem CID 19655308) has the molecular formula C19H21Cl2N3S and a molecular weight of 394.37 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
PubChem CID19655308
Molecular FormulaC19H21Cl2N3S
Molecular Weight394.37 g/mol
Exact Mass393.08
IUPAC NameN-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(N2CCN(C(=S)Nc3cccc(Cl)c3Cl)CC2C)cc1
InChIInChI=1S/C19H21Cl2N3S/c1-13-6-8-15(9-7-13)24-11-10-23(12-14(24)2)19(25)22-17-5-3-4-16(20)18(17)21/h3-9,14H,10-12H2,1-2H3,(H,22,25)
InChIKeyHQUKMVPRPHHUKD-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': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide
CID 19655324
N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 17269939
N-(2-chlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 3814610
(3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 2209070
N-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 17299128
N-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 23910009
N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 2955625
(3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 2207452
(3R)-3-methyl-4-(4-methylphenyl)-N-prop-2-enylpiperazine-1-carbothioamide
CID 51390056
N-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide
CID 17262191
N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19654650
4-(4-methoxyphenyl)-3-methyl-N-(2-phenylphenyl)piperazine-1-carbothioamide
CID 23991043

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide (CID 19655308) is N-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide is Cc1ccc(N2CCN(C(=S)Nc3cccc(Cl)c3Cl)CC2C)cc1.
What is the InChIKey of N-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is HQUKMVPRPHHUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3S/c1-13-6-8-15(9-7-13)24-11-10-23(12-14(24)2)19(25)22-17-5-3-4-16(20)18(17)21/h3-9,14H,10-12H2,1-2H3,(H,22,25).
What are the key properties of N-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide?
N-(2,3-dichlorophenyl)-3-methyl-4-(4-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-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19655308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).