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

C20H18IN3S — CID 4094739

IUPACN-(4-iodophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESS=C(Nc1ccc(I)cc1)N1CCn2cccc2C1c1ccccc1
InChIInChI=1S/C20H18IN3S/c21-16-8-10-17(11-9-16)22-20(25)24-14-13-23-12-4-7-18(23)19(24)15-5-2-1-3-6-15/h1-12,19H,13-14H2,(H,22,25)
InChIKeyJWTKOIOKZOFHLZ-UHFFFAOYSA-N
MW459.36 g/mol
LogP4.89
Rot. Bonds2

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

N-(4-iodophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 4094739) has the molecular formula C20H18IN3S and a molecular weight of 459.36 g/mol. Its IUPAC name is N-(4-iodophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID4094739
Molecular FormulaC20H18IN3S
Molecular Weight459.36 g/mol
Exact Mass459.03
IUPAC NameN-(4-iodophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESS=C(Nc1ccc(I)cc1)N1CCn2cccc2C1c1ccccc1
InChIInChI=1S/C20H18IN3S/c21-16-8-10-17(11-9-16)22-20(25)24-14-13-23-12-4-7-18(23)19(24)15-5-2-1-3-6-15/h1-12,19H,13-14H2,(H,22,25)
InChIKeyJWTKOIOKZOFHLZ-UHFFFAOYSA-N
XLogP4.89
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-N-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23741128
N,1-bis(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5121845
(1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136142
(1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136150
(1S)-N-(2-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136148
(1R)-1-(4-methoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7085596
N-(4-chlorophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4251807
1-(4-ethoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23875216
(1S)-1-(4-fluorophenyl)-N-(4-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136184
N-(4-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 3258959
N-(3-methylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23739001
(1S)-N-(4-bromophenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 41048706

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of N-(4-iodophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 4094739) is N-(4-iodophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for N-(4-iodophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for N-(4-iodophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is S=C(Nc1ccc(I)cc1)N1CCn2cccc2C1c1ccccc1.
What is the InChIKey of N-(4-iodophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is JWTKOIOKZOFHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18IN3S/c21-16-8-10-17(11-9-16)22-20(25)24-14-13-23-12-4-7-18(23)19(24)15-5-2-1-3-6-15/h1-12,19H,13-14H2,(H,22,25).
What are the key properties of N-(4-iodophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
N-(4-iodophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 459.36 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 4094739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).