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

C21H21N3S — CID 7136150

IUPAC(1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1cccc(NC(=S)N2CCn3cccc3[C@@H]2c2ccccc2)c1
InChIInChI=1S/C21H21N3S/c1-16-7-5-10-18(15-16)22-21(25)24-14-13-23-12-6-11-19(23)20(24)17-8-3-2-4-9-17/h2-12,15,20H,13-14H2,1H3,(H,22,25)/t20-/m0/s1
InChIKeyQCRPIMDMLDRZIE-FQEVSTJZSA-N
MW347.49 g/mol
LogP4.60
Rot. Bonds2

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

(1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 7136150) has the molecular formula C21H21N3S and a molecular weight of 347.49 g/mol. Its IUPAC name is (1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID7136150
Molecular FormulaC21H21N3S
Molecular Weight347.49 g/mol
Exact Mass347.15
IUPAC Name(1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1cccc(NC(=S)N2CCn3cccc3[C@@H]2c2ccccc2)c1
InChIInChI=1S/C21H21N3S/c1-16-7-5-10-18(15-16)22-21(25)24-14-13-23-12-6-11-19(23)20(24)17-8-3-2-4-9-17/h2-12,15,20H,13-14H2,1H3,(H,22,25)/t20-/m0/s1
InChIKeyQCRPIMDMLDRZIE-FQEVSTJZSA-N
XLogP4.60
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23739001
(1R)-1-(4-fluorophenyl)-N-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136182
N-(3-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4087198
(1S)-1-(2-fluorophenyl)-N-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136210
(1S)-N-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136142
(1S)-N-(2-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136148
N-(4-iodophenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4094739
1-(4-fluorophenyl)-N-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23741128
N-(3-methylphenyl)-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16810939
N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23877929
(1S)-N-(2,4-dimethylphenyl)-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136335
(1R)-N-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8679511

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 7136150) is (1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is Cc1cccc(NC(=S)N2CCn3cccc3[C@@H]2c2ccccc2)c1.
What is the InChIKey of (1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is QCRPIMDMLDRZIE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21N3S/c1-16-7-5-10-18(15-16)22-21(25)24-14-13-23-12-6-11-19(23)20(24)17-8-3-2-4-9-17/h2-12,15,20H,13-14H2,1H3,(H,22,25)/t20-/m0/s1.
What are the key properties of (1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 347.49 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 7136150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).