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

C20H17BrN4O2S — CID 23909993

IUPACN-(3-bromophenyl)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESO=[N+]([O-])c1ccc(C2c3cccn3CCN2C(=S)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C20H17BrN4O2S/c21-15-3-1-4-16(13-15)22-20(28)24-12-11-23-10-2-5-18(23)19(24)14-6-8-17(9-7-14)25(26)27/h1-10,13,19H,11-12H2,(H,22,28)
InChIKeySXWGAAKINGKXRN-UHFFFAOYSA-N
MW457.35 g/mol
LogP4.96
Rot. Bonds3

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

N-(3-bromophenyl)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 23909993) has the molecular formula C20H17BrN4O2S and a molecular weight of 457.35 g/mol. Its IUPAC name is N-(3-bromophenyl)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID23909993
Molecular FormulaC20H17BrN4O2S
Molecular Weight457.35 g/mol
Exact Mass456.03
IUPAC NameN-(3-bromophenyl)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESO=[N+]([O-])c1ccc(C2c3cccn3CCN2C(=S)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C20H17BrN4O2S/c21-15-3-1-4-16(13-15)22-20(28)24-12-11-23-10-2-5-18(23)19(24)14-6-8-17(9-7-14)25(26)27/h1-10,13,19H,11-12H2,(H,22,28)
InChIKeySXWGAAKINGKXRN-UHFFFAOYSA-N
XLogP4.96
TPSA63.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 54.96
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'}

Analyze N-(3-bromophenyl)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136184
1-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 43948731
N-(3-methylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23739001
(1R)-N-(4-fluorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136273
(1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136150
(1R)-1-(4-fluorophenyl)-N-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136182
(1S)-1-(2-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136212
(1S)-N-(2-chlorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136290
1-(4-fluorophenyl)-N-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23741128
N-ethyl-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5121474
N,1-bis(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5121845
(1R)-N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136285

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of N-(3-bromophenyl)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 23909993) is N-(3-bromophenyl)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for N-(3-bromophenyl)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for N-(3-bromophenyl)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is O=[N+]([O-])c1ccc(C2c3cccn3CCN2C(=S)Nc2cccc(Br)c2)cc1.
What is the InChIKey of N-(3-bromophenyl)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is SXWGAAKINGKXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2S/c21-15-3-1-4-16(13-15)22-20(28)24-12-11-23-10-2-5-18(23)19(24)14-6-8-17(9-7-14)25(26)27/h1-10,13,19H,11-12H2,(H,22,28).
What are the key properties of N-(3-bromophenyl)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
N-(3-bromophenyl)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 457.35 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 23909993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).