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

C16H17ClN4O2S — CID 8771119

IUPAC(1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1ccc2n1CCN(C(=S)Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]2C
InChIInChI=1S/C16H17ClN4O2S/c1-10-3-6-15-11(2)20(8-7-19(10)15)16(24)18-14-9-12(21(22)23)4-5-13(14)17/h3-6,9,11H,7-8H2,1-2H3,(H,18,24)/t11-/m0/s1
InChIKeyDPDAETCOSHPXRT-NSHDSACASA-N
MW364.86 g/mol
LogP4.13
Rot. Bonds2

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

(1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (PubChem CID 8771119) has the molecular formula C16H17ClN4O2S and a molecular weight of 364.86 g/mol. Its IUPAC name is (1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name(1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
PubChem CID8771119
Molecular FormulaC16H17ClN4O2S
Molecular Weight364.86 g/mol
Exact Mass364.08
IUPAC Name(1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
SMILESCc1ccc2n1CCN(C(=S)Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]2C
InChIInChI=1S/C16H17ClN4O2S/c1-10-3-6-15-11(2)20(8-7-19(10)15)16(24)18-14-9-12(21(22)23)4-5-13(14)17/h3-6,9,11H,7-8H2,1-2H3,(H,18,24)/t11-/m0/s1
InChIKeyDPDAETCOSHPXRT-NSHDSACASA-N
XLogP4.13
TPSA63.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide
CID 2123391
(3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide
CID 8657757
4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide
CID 7942298
(2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide
CID 9284295
(4aR,8aR)-N-(2-chloro-5-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724726
N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
CID 9284447
(1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 9236195
N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 8618191
N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 7942829
N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 4838793
(3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 2459545
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The IUPAC name of (1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide (CID 8771119) is (1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide.
What is the SMILES notation for (1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The canonical SMILES for (1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is Cc1ccc2n1CCN(C(=S)Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]2C.
What is the InChIKey of (1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
The InChIKey is DPDAETCOSHPXRT-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClN4O2S/c1-10-3-6-15-11(2)20(8-7-19(10)15)16(24)18-14-9-12(21(22)23)4-5-13(14)17/h3-6,9,11H,7-8H2,1-2H3,(H,18,24)/t11-/m0/s1.
What are the key properties of (1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide?
(1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide has a molecular weight of 364.86 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide is sourced from PubChem (CID 8771119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).