(2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide

C20H25N3S — CID 98786040

IUPAC(2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide
SMILESC[C@@H](NC(=S)N1CCN(C)C[C@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25N3S/c1-16(17-9-5-3-6-10-17)21-20(24)23-14-13-22(2)15-19(23)18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,21,24)/t16-,19+/m1/s1
InChIKeyDLDFMJYRYMZPIK-APWZRJJASA-N
MW339.51 g/mol
LogP3.61
Rot. Bonds3

About (2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide

(2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide (PubChem CID 98786040) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is (2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name(2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide
PubChem CID98786040
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name(2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide
SMILESC[C@@H](NC(=S)N1CCN(C)C[C@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25N3S/c1-16(17-9-5-3-6-10-17)21-20(24)23-14-13-22(2)15-19(23)18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,21,24)/t16-,19+/m1/s1
InChIKeyDLDFMJYRYMZPIK-APWZRJJASA-N
XLogP3.61
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.61
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

(2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide
CID 9284271
(2R)-2-amino-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 54991398
2-[(4-methyl-2-phenylpiperazine-1-carbonyl)amino]propanoic acid
CID 61181654
N-[cyclopropyl(phenyl)methyl]-4-methyl-2-phenylpiperazine-1-carboxamide
CID 75865061
2-methoxy-1-(4-methyl-2-phenylpiperazin-1-yl)propan-1-one
CID 112685654
(2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide
CID 97021175
(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
(2R)-2-(3-fluorophenyl)-N-[(1R)-1-phenylethyl]pyrrolidine-1-carbothioamide
CID 97021166
2-(3-fluorophenyl)-N-(1-phenylethyl)pyrrolidine-1-carbothioamide
CID 71890655
(2S)-2-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-1-carbothioamide
CID 97021167
N-(2-chloropropanoyl)-4-methyl-2-phenylpiperazine-1-carboxamide
CID 43328757

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide?
The IUPAC name of (2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide (CID 98786040) is (2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide.
What is the SMILES notation for (2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide?
The canonical SMILES for (2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide is C[C@@H](NC(=S)N1CCN(C)C[C@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide?
The InChIKey is DLDFMJYRYMZPIK-APWZRJJASA-N. The full InChI is InChI=1S/C20H25N3S/c1-16(17-9-5-3-6-10-17)21-20(24)23-14-13-22(2)15-19(23)18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,21,24)/t16-,19+/m1/s1.
What are the key properties of (2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide?
(2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide has a molecular weight of 339.51 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide is sourced from PubChem (CID 98786040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).