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

C15H16ClN3S — CID 7136167

IUPAC(1S)-1-(4-chlorophenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCNC(=S)N1CCn2cccc2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3S/c1-17-15(20)19-10-9-18-8-2-3-13(18)14(19)11-4-6-12(16)7-5-11/h2-8,14H,9-10H2,1H3,(H,17,20)/t14-/m0/s1
InChIKeyLQMISQCNXSZKOK-AWEZNQCLSA-N
MW305.83 g/mol
LogP3.05
Rot. Bonds1

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

(1S)-1-(4-chlorophenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 7136167) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID7136167
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name(1S)-1-(4-chlorophenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCNC(=S)N1CCn2cccc2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3S/c1-17-15(20)19-10-9-18-8-2-3-13(18)14(19)11-4-6-12(16)7-5-11/h2-8,14H,9-10H2,1H3,(H,17,20)/t14-/m0/s1
InChIKeyLQMISQCNXSZKOK-AWEZNQCLSA-N
XLogP3.05
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.05
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-methyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136142
(1S)-N-tert-butyl-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7096185
1-(3,4-dimethoxyphenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4079038
(1R)-N,1-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589543
N-methyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5017360
(1S)-N-methyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136318
(1R)-N-methyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136319
N-(4-chlorophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4251807
N,1-bis(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5121845
(1S)-N-ethyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 41098530
(1R)-1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589583
1-(4-fluorophenyl)-N-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 23741128

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1S)-1-(4-chlorophenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 7136167) is (1S)-1-(4-chlorophenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is CNC(=S)N1CCn2cccc2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is LQMISQCNXSZKOK-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-17-15(20)19-10-9-18-8-2-3-13(18)14(19)11-4-6-12(16)7-5-11/h2-8,14H,9-10H2,1H3,(H,17,20)/t14-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1S)-1-(4-chlorophenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 305.83 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 7136167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).