(1R)-N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

C22H22N4O2S — CID 7136285

IUPAC(1R)-N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1ccc(NC(=S)N2CCn3cccc3[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C22H22N4O2S/c1-15-8-9-19(16(2)13-15)23-22(29)25-12-11-24-10-4-7-20(24)21(25)17-5-3-6-18(14-17)26(27)28/h3-10,13-14,21H,11-12H2,1-2H3,(H,23,29)/t21-/m1/s1
InChIKeyYNVBWJOOMRFWSQ-OAQYLSRUSA-N
MW406.51 g/mol
LogP4.82
Rot. Bonds3

About (1R)-N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

(1R)-N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 7136285) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is (1R)-N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1R)-N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID7136285
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name(1R)-N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1ccc(NC(=S)N2CCn3cccc3[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C22H22N4O2S/c1-15-8-9-19(16(2)13-15)23-22(29)25-12-11-24-10-4-7-20(24)21(25)17-5-3-6-18(14-17)26(27)28/h3-10,13-14,21H,11-12H2,1-2H3,(H,23,29)/t21-/m1/s1
InChIKeyYNVBWJOOMRFWSQ-OAQYLSRUSA-N
XLogP4.82
TPSA63.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.82
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-chlorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136290
N-ethyl-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5121474
(1R)-N-(4-fluorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136273
(1S)-N-(2,4-dimethylphenyl)-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136335
N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23877929
(1S)-N-(2-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136148
(1R)-1-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136305
(1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136150
N-(3-bromophenyl)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23909993
(1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136184
(1S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136181
1-(3,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5192194

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1R)-N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 7136285) is (1R)-N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1R)-N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1R)-N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is Cc1ccc(NC(=S)N2CCn3cccc3[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of (1R)-N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is YNVBWJOOMRFWSQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-15-8-9-19(16(2)13-15)23-22(29)25-12-11-24-10-4-7-20(24)21(25)17-5-3-6-18(14-17)26(27)28/h3-10,13-14,21H,11-12H2,1-2H3,(H,23,29)/t21-/m1/s1.
What are the key properties of (1R)-N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1R)-N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 406.51 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 7136285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).