N-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide

C21H27N3S — CID 17299128

IUPACN-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCCc1ccc(NC(=S)N2CCN(c3ccc(C)cc3)C(C)C2)cc1
InChIInChI=1S/C21H27N3S/c1-4-18-7-9-19(10-8-18)22-21(25)23-13-14-24(17(3)15-23)20-11-5-16(2)6-12-20/h5-12,17H,4,13-15H2,1-3H3,(H,22,25)
InChIKeyXHZZJCXVVJRWBY-UHFFFAOYSA-N
MW353.54 g/mol
LogP4.46
Rot. Bonds3

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

N-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide (PubChem CID 17299128) has the molecular formula C21H27N3S and a molecular weight of 353.54 g/mol. Its IUPAC name is N-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
PubChem CID17299128
Molecular FormulaC21H27N3S
Molecular Weight353.54 g/mol
Exact Mass353.19
IUPAC NameN-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCCc1ccc(NC(=S)N2CCN(c3ccc(C)cc3)C(C)C2)cc1
InChIInChI=1S/C21H27N3S/c1-4-18-7-9-19(10-8-18)22-21(25)23-13-14-24(17(3)15-23)20-11-5-16(2)6-12-20/h5-12,17H,4,13-15H2,1-3H3,(H,22,25)
InChIKeyXHZZJCXVVJRWBY-UHFFFAOYSA-N
XLogP4.46
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 54.46
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

(3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 2209070
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
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-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 19655308
3-methyl-4-(4-methylphenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 4993779
N-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 23910009
N-(4-ethylphenyl)azocane-1-carbothioamide
CID 2545029
(3R)-N-butyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 40631537
methyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate
CID 19655355

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide (CID 17299128) is N-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide is CCc1ccc(NC(=S)N2CCN(c3ccc(C)cc3)C(C)C2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is XHZZJCXVVJRWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3S/c1-4-18-7-9-19(10-8-18)22-21(25)23-13-14-24(17(3)15-23)20-11-5-16(2)6-12-20/h5-12,17H,4,13-15H2,1-3H3,(H,22,25).
What are the key properties of N-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide?
N-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 353.54 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17299128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).