(2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide

C19H23N3S — CID 9284271

IUPAC(2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)NCc2ccccc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C19H23N3S/c1-21-12-13-22(18(15-21)17-10-6-3-7-11-17)19(23)20-14-16-8-4-2-5-9-16/h2-11,18H,12-15H2,1H3,(H,20,23)/t18-/m1/s1
InChIKeyZUXQYXGNYCBYNL-GOSISDBHSA-N
MW325.48 g/mol
LogP3.05
Rot. Bonds3

About (2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide

(2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide (PubChem CID 9284271) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is (2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide
PubChem CID9284271
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name(2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)NCc2ccccc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C19H23N3S/c1-21-12-13-22(18(15-21)17-10-6-3-7-11-17)19(23)20-14-16-8-4-2-5-9-16/h2-11,18H,12-15H2,1H3,(H,20,23)/t18-/m1/s1
InChIKeyZUXQYXGNYCBYNL-GOSISDBHSA-N
XLogP3.05
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.05
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

(2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide
CID 98786040
4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide
CID 136577422
[4-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]phenyl]methylurea
CID 37333541
(2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide
CID 27235619
(2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide
CID 9237779
(2S)-N-[4-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carbothioamide
CID 8600373
(2S)-4-methyl-2-phenyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 8600381
(4-methyl-2-phenylpiperazin-1-yl)-phenylmethanone
CID 4069484
3-(4-methyl-2-phenylpiperazin-1-yl)propan-1-ol
CID 43393739
N-benzyl-2-methylpiperidine-1-carbothioamide
CID 4032139
3,3-dimethyl-1-(4-methyl-2-phenylpiperazin-1-yl)butan-2-one
CID 43229060
(2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide
CID 9284295

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide?
The IUPAC name of (2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide (CID 9284271) is (2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for (2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide?
The canonical SMILES for (2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide is CN1CCN(C(=S)NCc2ccccc2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide?
The InChIKey is ZUXQYXGNYCBYNL-GOSISDBHSA-N. The full InChI is InChI=1S/C19H23N3S/c1-21-12-13-22(18(15-21)17-10-6-3-7-11-17)19(23)20-14-16-8-4-2-5-9-16/h2-11,18H,12-15H2,1H3,(H,20,23)/t18-/m1/s1.
What are the key properties of (2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide?
(2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide has a molecular weight of 325.48 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 9284271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).