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

C19H17BrN4S — CID 4584216

IUPACN-(4-bromophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESS=C(Nc1ccc(Br)cc1)N1CCn2cccc2C1c1cccnc1
InChIInChI=1S/C19H17BrN4S/c20-15-5-7-16(8-6-15)22-19(25)24-12-11-23-10-2-4-17(23)18(24)14-3-1-9-21-13-14/h1-10,13,18H,11-12H2,(H,22,25)
InChIKeyNEXFDPZULDRQTM-UHFFFAOYSA-N
MW413.34 g/mol
LogP4.45
Rot. Bonds2

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

N-(4-bromophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 4584216) has the molecular formula C19H17BrN4S and a molecular weight of 413.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID4584216
Molecular FormulaC19H17BrN4S
Molecular Weight413.34 g/mol
Exact Mass412.04
IUPAC NameN-(4-bromophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESS=C(Nc1ccc(Br)cc1)N1CCn2cccc2C1c1cccnc1
InChIInChI=1S/C19H17BrN4S/c20-15-5-7-16(8-6-15)22-19(25)24-12-11-23-10-2-4-17(23)18(24)14-3-1-9-21-13-14/h1-10,13,18H,11-12H2,(H,22,25)
InChIKeyNEXFDPZULDRQTM-UHFFFAOYSA-N
XLogP4.45
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of N-(4-bromophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 4584216) is N-(4-bromophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for N-(4-bromophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for N-(4-bromophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is S=C(Nc1ccc(Br)cc1)N1CCn2cccc2C1c1cccnc1.
What is the InChIKey of N-(4-bromophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is NEXFDPZULDRQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4S/c20-15-5-7-16(8-6-15)22-19(25)24-12-11-23-10-2-4-17(23)18(24)14-3-1-9-21-13-14/h1-10,13,18H,11-12H2,(H,22,25).
What are the key properties of N-(4-bromophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
N-(4-bromophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 413.34 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 4584216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).