(3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide

C21H27N3S — CID 2209070

IUPAC(3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCc1ccc(CNC(=S)N2CCN(c3ccc(C)cc3)[C@H](C)C2)cc1
InChIInChI=1S/C21H27N3S/c1-16-4-8-19(9-5-16)14-22-21(25)23-12-13-24(18(3)15-23)20-10-6-17(2)7-11-20/h4-11,18H,12-15H2,1-3H3,(H,22,25)/t18-/m1/s1
InChIKeyUYHRTZNOPVUFIE-GOSISDBHSA-N
MW353.54 g/mol
LogP3.89
Rot. Bonds3

About (3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide

(3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 2209070) has the molecular formula C21H27N3S and a molecular weight of 353.54 g/mol. Its IUPAC name is (3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name(3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
PubChem CID2209070
Molecular FormulaC21H27N3S
Molecular Weight353.54 g/mol
Exact Mass353.19
IUPAC Name(3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCc1ccc(CNC(=S)N2CCN(c3ccc(C)cc3)[C@H](C)C2)cc1
InChIInChI=1S/C21H27N3S/c1-16-4-8-19(9-5-16)14-22-21(25)23-12-13-24(18(3)15-23)20-10-6-17(2)7-11-20/h4-11,18H,12-15H2,1-3H3,(H,22,25)/t18-/m1/s1
InChIKeyUYHRTZNOPVUFIE-GOSISDBHSA-N
XLogP3.89
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 ≤ 53.89
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-prop-2-enylpiperazine-1-carbothioamide
CID 51390056
N-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 17299128
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-(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
N-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 19655308
(2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide
CID 27235619
(3R)-N-butyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 40631537
N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide
CID 3749798
4-ethyl-N-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 7470249
2-methyl-1-(4-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine
CID 22199601

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of (3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide (CID 2209070) is (3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for (3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for (3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide is Cc1ccc(CNC(=S)N2CCN(c3ccc(C)cc3)[C@H](C)C2)cc1.
What is the InChIKey of (3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is UYHRTZNOPVUFIE-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N3S/c1-16-4-8-19(9-5-16)14-22-21(25)23-12-13-24(18(3)15-23)20-10-6-17(2)7-11-20/h4-11,18H,12-15H2,1-3H3,(H,22,25)/t18-/m1/s1.
What are the key properties of (3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
(3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 353.54 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2209070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).