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

C20H17FN4O2S — CID 7136184

IUPAC(1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESO=[N+]([O-])c1ccc(NC(=S)N2CCn3cccc3[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C20H17FN4O2S/c21-15-5-3-14(4-6-15)19-18-2-1-11-23(18)12-13-24(19)20(28)22-16-7-9-17(10-8-16)25(26)27/h1-11,19H,12-13H2,(H,22,28)/t19-/m0/s1
InChIKeyOJQOFUUNPUQAQH-IBGZPJMESA-N
MW396.45 g/mol
LogP4.34
Rot. Bonds3

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

(1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 7136184) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID7136184
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name(1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESO=[N+]([O-])c1ccc(NC(=S)N2CCn3cccc3[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C20H17FN4O2S/c21-15-5-3-14(4-6-15)19-18-2-1-11-23(18)12-13-24(19)20(28)22-16-7-9-17(10-8-16)25(26)27/h1-11,19H,12-13H2,(H,22,28)/t19-/m0/s1
InChIKeyOJQOFUUNPUQAQH-IBGZPJMESA-N
XLogP4.34
TPSA63.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.34
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

N,1-bis(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5121845
1-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 43948731
(1R)-N-(4-fluorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136273
(1S)-1-(2-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136212
1-(4-fluorophenyl)-N-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23741128
N-(3-bromophenyl)-1-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23909993
(1R)-1-(4-fluorophenyl)-N-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136182
(1S)-N-(4-fluorophenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8767119
N-(4-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 3365228
(1S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136181
N-(4-iodophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4094739
(1R)-1-(4-methoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7085596

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 7136184) is (1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is O=[N+]([O-])c1ccc(NC(=S)N2CCn3cccc3[C@@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is OJQOFUUNPUQAQH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17FN4O2S/c21-15-5-3-14(4-6-15)19-18-2-1-11-23(18)12-13-24(19)20(28)22-16-7-9-17(10-8-16)25(26)27/h1-11,19H,12-13H2,(H,22,28)/t19-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 396.45 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 7136184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).