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

C20H19ClN4S — CID 7136353

IUPAC(1S)-N-(3-chloro-2-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1c(Cl)cccc1NC(=S)N1CCn2cccc2[C@@H]1c1cccnc1
InChIInChI=1S/C20H19ClN4S/c1-14-16(21)6-2-7-17(14)23-20(26)25-12-11-24-10-4-8-18(24)19(25)15-5-3-9-22-13-15/h2-10,13,19H,11-12H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyCWTTYQVMPBFVJZ-IBGZPJMESA-N
MW382.92 g/mol
LogP4.65
Rot. Bonds2

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

(1S)-N-(3-chloro-2-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 7136353) has the molecular formula C20H19ClN4S and a molecular weight of 382.92 g/mol. Its IUPAC name is (1S)-N-(3-chloro-2-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1S)-N-(3-chloro-2-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID7136353
Molecular FormulaC20H19ClN4S
Molecular Weight382.92 g/mol
Exact Mass382.10
IUPAC Name(1S)-N-(3-chloro-2-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1c(Cl)cccc1NC(=S)N1CCn2cccc2[C@@H]1c1cccnc1
InChIInChI=1S/C20H19ClN4S/c1-14-16(21)6-2-7-17(14)23-20(26)25-12-11-24-10-4-8-18(24)19(25)15-5-3-9-22-13-15/h2-10,13,19H,11-12H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyCWTTYQVMPBFVJZ-IBGZPJMESA-N
XLogP4.65
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.92
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-(3-chloro-2-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136352
N-(4-chlorophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4251807
N-(3-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4087198
(1R)-N-(3-chloro-2-methylphenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 41048727
(1R)-N-(2,6-diethylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7085648
(1S)-N-(2-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136148
N-(4-chlorophenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16810924
(1S)-N-(2-chlorophenyl)-1-(3-nitrophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136290
(1S)-N-(2,4-dimethylphenyl)-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136335
N-(2-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 4054507
1-(3,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5192194
(1S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136181

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(3-chloro-2-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1S)-N-(3-chloro-2-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 7136353) is (1S)-N-(3-chloro-2-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1S)-N-(3-chloro-2-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1S)-N-(3-chloro-2-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is Cc1c(Cl)cccc1NC(=S)N1CCn2cccc2[C@@H]1c1cccnc1.
What is the InChIKey of (1S)-N-(3-chloro-2-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is CWTTYQVMPBFVJZ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19ClN4S/c1-14-16(21)6-2-7-17(14)23-20(26)25-12-11-24-10-4-8-18(24)19(25)15-5-3-9-22-13-15/h2-10,13,19H,11-12H2,1H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (1S)-N-(3-chloro-2-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1S)-N-(3-chloro-2-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 382.92 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(3-chloro-2-methylphenyl)-1-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 7136353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).