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

C22H29N3O2S — CID 40614123

IUPAC(1S)-N-cyclohexyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCOc1ccc([C@H]2c3cccn3CCN2C(=S)NC2CCCCC2)cc1OC
InChIInChI=1S/C22H29N3O2S/c1-26-19-11-10-16(15-20(19)27-2)21-18-9-6-12-24(18)13-14-25(21)22(28)23-17-7-4-3-5-8-17/h6,9-12,15,17,21H,3-5,7-8,13-14H2,1-2H3,(H,23,28)/t21-/m0/s1
InChIKeyISBWPIWENMLMQF-NRFANRHFSA-N
MW399.56 g/mol
LogP4.12
Rot. Bonds4

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

(1S)-N-cyclohexyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 40614123) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is (1S)-N-cyclohexyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1S)-N-cyclohexyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID40614123
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name(1S)-N-cyclohexyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCOc1ccc([C@H]2c3cccn3CCN2C(=S)NC2CCCCC2)cc1OC
InChIInChI=1S/C22H29N3O2S/c1-26-19-11-10-16(15-20(19)27-2)21-18-9-6-12-24(18)13-14-25(21)22(28)23-17-7-4-3-5-8-17/h6,9-12,15,17,21H,3-5,7-8,13-14H2,1-2H3,(H,23,28)/t21-/m0/s1
InChIKeyISBWPIWENMLMQF-NRFANRHFSA-N
XLogP4.12
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-N-cyclohexyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dimethoxyphenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4079038
(1R)-1-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136356
1-(3,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5192194
(1R)-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136263
N,1-bis(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 18580564
N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23904506
(1R)-N-(2,5-dimethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136160
N-cyclohexyl-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 43948744
(1S)-N-ethyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 41098530
(1S)-N-benzyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7387592
(1S)-1-(4-chlorophenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136167
(1R)-1-(4-methoxyphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7085596

Frequently Asked Questions

What is the IUPAC name of (1S)-N-cyclohexyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1S)-N-cyclohexyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 40614123) is (1S)-N-cyclohexyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1S)-N-cyclohexyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1S)-N-cyclohexyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is COc1ccc([C@H]2c3cccn3CCN2C(=S)NC2CCCCC2)cc1OC.
What is the InChIKey of (1S)-N-cyclohexyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is ISBWPIWENMLMQF-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-26-19-11-10-16(15-20(19)27-2)21-18-9-6-12-24(18)13-14-25(21)22(28)23-17-7-4-3-5-8-17/h6,9-12,15,17,21H,3-5,7-8,13-14H2,1-2H3,(H,23,28)/t21-/m0/s1.
What are the key properties of (1S)-N-cyclohexyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1S)-N-cyclohexyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 399.56 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-cyclohexyl-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 40614123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).