(1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

C16H18BrN3S — CID 9236195

IUPAC(1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1ccc2n1CCN(C(=S)Nc1cccc(Br)c1)[C@H]2C
InChIInChI=1S/C16H18BrN3S/c1-11-6-7-15-12(2)20(9-8-19(11)15)16(21)18-14-5-3-4-13(17)10-14/h3-7,10,12H,8-9H2,1-2H3,(H,18,21)/t12-/m0/s1
InChIKeyJFBHOSRAVOBJSA-LBPRGKRZSA-N
MW364.31 g/mol
LogP4.33
Rot. Bonds1

About (1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

(1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 9236195) has the molecular formula C16H18BrN3S and a molecular weight of 364.31 g/mol. Its IUPAC name is (1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID9236195
Molecular FormulaC16H18BrN3S
Molecular Weight364.31 g/mol
Exact Mass363.04
IUPAC Name(1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1ccc2n1CCN(C(=S)Nc1cccc(Br)c1)[C@H]2C
InChIInChI=1S/C16H18BrN3S/c1-11-6-7-15-12(2)20(9-8-19(11)15)16(21)18-14-5-3-4-13(17)10-14/h3-7,10,12H,8-9H2,1-2H3,(H,18,21)/t12-/m0/s1
InChIKeyJFBHOSRAVOBJSA-LBPRGKRZSA-N
XLogP4.33
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 54.33
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

(1S)-N-(3,5-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8681692
(1R)-N-(3-methoxyphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8681679
(1R)-N-(2,3-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8681685
(1S)-N-(2-fluorophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8771098
(1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8771119
(2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide
CID 9237779
(1S)-1-ethyl-6-methyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92703590
(1R)-N-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8679511
(5-bromo-2-iodophenyl)-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 103600033
(2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 9235389
(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-phenylmethanone
CID 60628235
N-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide
CID 12783516

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 9236195) is (1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is Cc1ccc2n1CCN(C(=S)Nc1cccc(Br)c1)[C@H]2C.
What is the InChIKey of (1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is JFBHOSRAVOBJSA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18BrN3S/c1-11-6-7-15-12(2)20(9-8-19(11)15)16(21)18-14-5-3-4-13(17)10-14/h3-7,10,12H,8-9H2,1-2H3,(H,18,21)/t12-/m0/s1.
What are the key properties of (1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 364.31 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 9236195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).