(2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide

C18H20BrN3S — CID 9237779

IUPAC(2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2cccc(Br)c2)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H20BrN3S/c1-21-10-11-22(17(13-21)14-6-3-2-4-7-14)18(23)20-16-9-5-8-15(19)12-16/h2-9,12,17H,10-11,13H2,1H3,(H,20,23)/t17-/m0/s1
InChIKeyWZCAITTYJVBVCO-KRWDZBQOSA-N
MW390.35 g/mol
LogP4.13
Rot. Bonds2

About (2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide

(2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide (PubChem CID 9237779) has the molecular formula C18H20BrN3S and a molecular weight of 390.35 g/mol. Its IUPAC name is (2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name(2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide
PubChem CID9237779
Molecular FormulaC18H20BrN3S
Molecular Weight390.35 g/mol
Exact Mass389.06
IUPAC Name(2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2cccc(Br)c2)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H20BrN3S/c1-21-10-11-22(17(13-21)14-6-3-2-4-7-14)18(23)20-16-9-5-8-15(19)12-16/h2-9,12,17H,10-11,13H2,1H3,(H,20,23)/t17-/m0/s1
InChIKeyWZCAITTYJVBVCO-KRWDZBQOSA-N
XLogP4.13
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 54.13
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-[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
(2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide
CID 9284271
N-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide
CID 12783516
(2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide
CID 98786040
(2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide
CID 9284295
(5-bromo-2-hydroxyphenyl)-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 112802623
(2S)-N-[3-(difluoromethoxy)phenyl]-4-methyl-2-phenylpiperazine-1-carboxamide
CID 51952919
(1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 9236195
(2R)-N-[3-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 34230461
1-(3-methylphenyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine
CID 111058951
4-methyl-N-(4-methylphenyl)-2-phenylpiperazine-1-carboxamide
CID 24612409

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide?
The IUPAC name of (2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide (CID 9237779) is (2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for (2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide?
The canonical SMILES for (2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide is CN1CCN(C(=S)Nc2cccc(Br)c2)[C@H](c2ccccc2)C1.
What is the InChIKey of (2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide?
The InChIKey is WZCAITTYJVBVCO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20BrN3S/c1-21-10-11-22(17(13-21)14-6-3-2-4-7-14)18(23)20-16-9-5-8-15(19)12-16/h2-9,12,17H,10-11,13H2,1H3,(H,20,23)/t17-/m0/s1.
What are the key properties of (2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide?
(2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide has a molecular weight of 390.35 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 9237779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).