(1S)-N-(3,5-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

C18H23N3S — CID 8681692

IUPAC(1S)-N-(3,5-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCn3c(C)ccc3[C@@H]2C)c1
InChIInChI=1S/C18H23N3S/c1-12-9-13(2)11-16(10-12)19-18(22)21-8-7-20-14(3)5-6-17(20)15(21)4/h5-6,9-11,15H,7-8H2,1-4H3,(H,19,22)/t15-/m0/s1
InChIKeyJXPAJYRSUAUQSU-HNNXBMFYSA-N
MW313.47 g/mol
LogP4.19
Rot. Bonds1

About (1S)-N-(3,5-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

(1S)-N-(3,5-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 8681692) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is (1S)-N-(3,5-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1S)-N-(3,5-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID8681692
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name(1S)-N-(3,5-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCn3c(C)ccc3[C@@H]2C)c1
InChIInChI=1S/C18H23N3S/c1-12-9-13(2)11-16(10-12)19-18(22)21-8-7-20-14(3)5-6-17(20)15(21)4/h5-6,9-11,15H,7-8H2,1-4H3,(H,19,22)/t15-/m0/s1
InChIKeyJXPAJYRSUAUQSU-HNNXBMFYSA-N
XLogP4.19
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.19
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-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 9236195
(1R)-N-(3-methoxyphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8681679
(1R)-N-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8679511
(1S)-N-(2-fluorophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8771098
(1R)-N-(2,3-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8681685
(1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8771119
N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide
CID 115389302
1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pentane-1,4-dione
CID 65417599
1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyethanone
CID 60724893
1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 60628219
(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-phenylmethanone
CID 60628235
(1S)-1-ethyl-6-methyl-N-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92703590

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(3,5-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1S)-N-(3,5-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 8681692) is (1S)-N-(3,5-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1S)-N-(3,5-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1S)-N-(3,5-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is Cc1cc(C)cc(NC(=S)N2CCn3c(C)ccc3[C@@H]2C)c1.
What is the InChIKey of (1S)-N-(3,5-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is JXPAJYRSUAUQSU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3S/c1-12-9-13(2)11-16(10-12)19-18(22)21-8-7-20-14(3)5-6-17(20)15(21)4/h5-6,9-11,15H,7-8H2,1-4H3,(H,19,22)/t15-/m0/s1.
What are the key properties of (1S)-N-(3,5-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1S)-N-(3,5-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 313.47 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(3,5-dimethylphenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 8681692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).