(2-chloro-4-imidazol-1-ylbenzenecarboximidoyl) 2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboximidothioate

C18H21ClN6S — CID 129221266

IUPAC(2-chloro-4-imidazol-1-ylbenzenecarboximidoyl) 2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(-n2ccnc2)cc1Cl)N1CC2CN(C)CC2C1
InChIInChI=1S/C18H21ClN6S/c1-23-7-12-9-25(10-13(12)8-23)18(21)26-17(20)15-3-2-14(6-16(15)19)24-5-4-22-11-24/h2-6,11-13,20-21H,7-10H2,1H3/b20-17+,21-18-
InChIKeyXLFXOJHZKBSRBZ-QFKMPRMPSA-N
MW388.93 g/mol
LogP3.01
Rot. Bonds2

About (2-chloro-4-imidazol-1-ylbenzenecarboximidoyl) 2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboximidothioate

(2-chloro-4-imidazol-1-ylbenzenecarboximidoyl) 2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboximidothioate (PubChem CID 129221266) has the molecular formula C18H21ClN6S and a molecular weight of 388.93 g/mol. Its IUPAC name is (2-chloro-4-imidazol-1-ylbenzenecarboximidoyl) 2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboximidothioate.

Molecular Properties

Compound Name(2-chloro-4-imidazol-1-ylbenzenecarboximidoyl) 2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboximidothioate
PubChem CID129221266
Molecular FormulaC18H21ClN6S
Molecular Weight388.93 g/mol
Exact Mass388.12
IUPAC Name(2-chloro-4-imidazol-1-ylbenzenecarboximidoyl) 2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(-n2ccnc2)cc1Cl)N1CC2CN(C)CC2C1
InChIInChI=1S/C18H21ClN6S/c1-23-7-12-9-25(10-13(12)8-23)18(21)26-17(20)15-3-2-14(6-16(15)19)24-5-4-22-11-24/h2-6,11-13,20-21H,7-10H2,1H3/b20-17+,21-18-
InChIKeyXLFXOJHZKBSRBZ-QFKMPRMPSA-N
XLogP3.01
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.93
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butyl-3-chlorophenyl)imidazole
CID 90292213
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-chloro-4-pyrazol-1-ylbenzenecarboximidothioate
CID 129221307
(4S)-6,8-dichloro-4-(3-imidazol-1-ylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 152763848
6,8-dichloro-4-(4-imidazol-1-ylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 141072070
1-(4-imidazol-1-ylphenyl)ethanimine
CID 167508669
methyl 2-bromo-4-imidazol-1-ylbenzoate
CID 131555290
4-imidazol-1-yl-2-methylbenzamide
CID 81276047
1-(4-imidazol-1-ylphenyl)sulfonyl-4-methylpiperazine
CID 14664372
4-imidazol-1-yl-2-methoxybenzamide
CID 59564308
[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride
CID 171686809
3-imidazol-1-ylpyridazine-4-carboximidamide
CID 80513473
benzyl N'-[(2-chloro-4-imidazol-1-ylphenyl)methylideneamino]carbamimidothioate
CID 168611308

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-imidazol-1-ylbenzenecarboximidoyl) 2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboximidothioate?
The IUPAC name of (2-chloro-4-imidazol-1-ylbenzenecarboximidoyl) 2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboximidothioate (CID 129221266) is (2-chloro-4-imidazol-1-ylbenzenecarboximidoyl) 2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboximidothioate.
What is the SMILES notation for (2-chloro-4-imidazol-1-ylbenzenecarboximidoyl) 2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboximidothioate?
The canonical SMILES for (2-chloro-4-imidazol-1-ylbenzenecarboximidoyl) 2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccc(-n2ccnc2)cc1Cl)N1CC2CN(C)CC2C1.
What is the InChIKey of (2-chloro-4-imidazol-1-ylbenzenecarboximidoyl) 2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboximidothioate?
The InChIKey is XLFXOJHZKBSRBZ-QFKMPRMPSA-N. The full InChI is InChI=1S/C18H21ClN6S/c1-23-7-12-9-25(10-13(12)8-23)18(21)26-17(20)15-3-2-14(6-16(15)19)24-5-4-22-11-24/h2-6,11-13,20-21H,7-10H2,1H3/b20-17+,21-18-.
What are the key properties of (2-chloro-4-imidazol-1-ylbenzenecarboximidoyl) 2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboximidothioate?
(2-chloro-4-imidazol-1-ylbenzenecarboximidoyl) 2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboximidothioate has a molecular weight of 388.93 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-imidazol-1-ylbenzenecarboximidoyl) 2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboximidothioate is sourced from PubChem (CID 129221266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).