(2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide

C18H19ClN4O2S — CID 9284295

IUPAC(2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2cc([N+](=O)[O-])ccc2Cl)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H19ClN4O2S/c1-21-9-10-22(17(12-21)13-5-3-2-4-6-13)18(26)20-16-11-14(23(24)25)7-8-15(16)19/h2-8,11,17H,9-10,12H2,1H3,(H,20,26)/t17-/m0/s1
InChIKeyBWLUMJAAKRCBAW-KRWDZBQOSA-N
MW390.90 g/mol
LogP3.93
Rot. Bonds3

About (2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide

(2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide (PubChem CID 9284295) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is (2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide
PubChem CID9284295
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Name(2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2cc([N+](=O)[O-])ccc2Cl)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H19ClN4O2S/c1-21-9-10-22(17(12-21)13-5-3-2-4-6-13)18(26)20-16-11-14(23(24)25)7-8-15(16)19/h2-8,11,17H,9-10,12H2,1H3,(H,20,26)/t17-/m0/s1
InChIKeyBWLUMJAAKRCBAW-KRWDZBQOSA-N
XLogP3.93
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8771119
(3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide
CID 8657757
4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide
CID 7942298
(4-methyl-2-phenylpiperazin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone
CID 46533962
trans-(1S,2S)-N-(2-chloro-5-nitrophenyl)-2-phenylcyclopropane-1-carboxamide
CID 903167
(2S)-N-benzyl-4-methyl-2-phenylpiperazine-1-carbothioamide
CID 9284271
N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 7942829
(4aR,8aR)-N-(2-chloro-5-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724726
(1S)-N-(2-chlorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136290
(2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide
CID 9237779
N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline
CID 42956517
N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 8618191

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide?
The IUPAC name of (2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide (CID 9284295) is (2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for (2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide?
The canonical SMILES for (2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide is CN1CCN(C(=S)Nc2cc([N+](=O)[O-])ccc2Cl)[C@H](c2ccccc2)C1.
What is the InChIKey of (2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide?
The InChIKey is BWLUMJAAKRCBAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-21-9-10-22(17(12-21)13-5-3-2-4-6-13)18(26)20-16-11-14(23(24)25)7-8-15(16)19/h2-8,11,17H,9-10,12H2,1H3,(H,20,26)/t17-/m0/s1.
What are the key properties of (2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide?
(2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide has a molecular weight of 390.90 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 9284295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).