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

C20H17ClN4O2S — CID 7136290

IUPAC(1S)-N-(2-chlorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESO=[N+]([O-])c1cccc([C@H]2c3cccn3CCN2C(=S)Nc2ccccc2Cl)c1
InChIInChI=1S/C20H17ClN4O2S/c21-16-7-1-2-8-17(16)22-20(28)24-12-11-23-10-4-9-18(23)19(24)14-5-3-6-15(13-14)25(26)27/h1-10,13,19H,11-12H2,(H,22,28)/t19-/m0/s1
InChIKeyOXQUWVGANQUSHR-IBGZPJMESA-N
MW412.90 g/mol
LogP4.85
Rot. Bonds3

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

(1S)-N-(2-chlorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 7136290) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is (1S)-N-(2-chlorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1S)-N-(2-chlorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID7136290
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name(1S)-N-(2-chlorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESO=[N+]([O-])c1cccc([C@H]2c3cccn3CCN2C(=S)Nc2ccccc2Cl)c1
InChIInChI=1S/C20H17ClN4O2S/c21-16-7-1-2-8-17(16)22-20(28)24-12-11-23-10-4-9-18(23)19(24)14-5-3-6-15(13-14)25(26)27/h1-10,13,19H,11-12H2,(H,22,28)/t19-/m0/s1
InChIKeyOXQUWVGANQUSHR-IBGZPJMESA-N
XLogP4.85
TPSA63.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.85
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 (1S)-N-(2-chlorophenyl)-1-(3-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

(1R)-N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136285
(1R)-N-(4-fluorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136273
N-ethyl-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5121474
N-(2-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4054507
N-(3-bromophenyl)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23909993
(1S)-N-(2-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136148
2-[(2-chlorophenyl)methyl]-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845411
(1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136184
(1R)-N-(3-chloro-2-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136352
(1S)-N-(3-chloro-2-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136353
(1R)-N-(3-chloro-2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 41048727
1-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 43948731

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2-chlorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1S)-N-(2-chlorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 7136290) is (1S)-N-(2-chlorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1S)-N-(2-chlorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1S)-N-(2-chlorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is O=[N+]([O-])c1cccc([C@H]2c3cccn3CCN2C(=S)Nc2ccccc2Cl)c1.
What is the InChIKey of (1S)-N-(2-chlorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is OXQUWVGANQUSHR-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c21-16-7-1-2-8-17(16)22-20(28)24-12-11-23-10-4-9-18(23)19(24)14-5-3-6-15(13-14)25(26)27/h1-10,13,19H,11-12H2,(H,22,28)/t19-/m0/s1.
What are the key properties of (1S)-N-(2-chlorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1S)-N-(2-chlorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 412.90 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2-chlorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 7136290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).