7-bromo-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;6-chloro-5-fluoro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;7-chloro-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazol-2-amine;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazole-2-carbonitrile

C98H130BrCl2FN12S3 — CID 158384417

IUPAC7-bromo-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;6-chloro-5-fluoro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;7-chloro-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazol-2-amine;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazole-2-carbonitrile
SMILESCC(C)C1CC=C(n2c(=S)[nH]c3cc(Cl)c(F)cc32)[C@@]1(C)C(C)C.CC(C)C1CC=C(n2c(C#N)nc3ccccc32)[C@@]1(C)C(C)C.CC(C)C1CC=C(n2c(N)nc3ccccc32)[C@@]1(C)C(C)C.Cc1cc(Br)c2[nH]c(=S)n(C3=CCC(C(C)C)[C@]3(C)C(C)C)c2c1.Cc1cc(Cl)c2[nH]c(=S)n(C3=CCC(C(C)C)[C@]3(C)C(C)C)c2c1
InChIInChI=1S/C20H27BrN2S.C20H27ClN2S.C20H25N3.C19H24ClFN2S.C19H27N3/c2*1-11(2)14-7-8-17(20(14,6)12(3)4)23-16-10-13(5)9-15(21)18(16)22-19(23)24;1-13(2)15-10-11-18(20(15,5)14(3)4)23-17-9-7-6-8-16(17)22-19(23)12-21;1-10(2)12-6-7-17(19(12,5)11(3)4)23-16-9-14(21)13(20)8-15(16)22-18(23)24;1-12(2)14-10-11-17(19(14,5)13(3)4)22-16-9-7-6-8-15(16)21-18(22)20/h2*8-12,14H,7H2,1-6H3,(H,22,24);6-9,11,13-15H,10H2,1-5H3;7-12H,6H2,1-5H3,(H,22,24);6-9,11-14H,10H2,1-5H3,(H2,20,21)/t2*14?,20-;15?,20-;12?,19-;14?,19-/m00000/s1
InChIKeyGWESZBRRBUWJGS-ABRKEVQKSA-N
MW1742.21 g/mol
LogP30.34
Rot. Bonds15

About 7-bromo-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;6-chloro-5-fluoro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;7-chloro-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazol-2-amine;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazole-2-carbonitrile

7-bromo-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;6-chloro-5-fluoro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;7-chloro-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazol-2-amine;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazole-2-carbonitrile (PubChem CID 158384417) has the molecular formula C98H130BrCl2FN12S3 and a molecular weight of 1742.21 g/mol. Its IUPAC name is 7-bromo-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;6-chloro-5-fluoro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;7-chloro-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazol-2-amine;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazole-2-carbonitrile.

Molecular Properties

Compound Name7-bromo-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;6-chloro-5-fluoro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;7-chloro-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazol-2-amine;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazole-2-carbonitrile
PubChem CID158384417
Molecular FormulaC98H130BrCl2FN12S3
Molecular Weight1742.21 g/mol
Exact Mass1738.82
IUPAC Name7-bromo-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;6-chloro-5-fluoro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;7-chloro-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazol-2-amine;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazole-2-carbonitrile
SMILESCC(C)C1CC=C(n2c(=S)[nH]c3cc(Cl)c(F)cc32)[C@@]1(C)C(C)C.CC(C)C1CC=C(n2c(C#N)nc3ccccc32)[C@@]1(C)C(C)C.CC(C)C1CC=C(n2c(N)nc3ccccc32)[C@@]1(C)C(C)C.Cc1cc(Br)c2[nH]c(=S)n(C3=CCC(C(C)C)[C@]3(C)C(C)C)c2c1.Cc1cc(Cl)c2[nH]c(=S)n(C3=CCC(C(C)C)[C@]3(C)C(C)C)c2c1
InChIInChI=1S/C20H27BrN2S.C20H27ClN2S.C20H25N3.C19H24ClFN2S.C19H27N3/c2*1-11(2)14-7-8-17(20(14,6)12(3)4)23-16-10-13(5)9-15(21)18(16)22-19(23)24;1-13(2)15-10-11-18(20(15,5)14(3)4)23-17-9-7-6-8-16(17)22-19(23)12-21;1-10(2)12-6-7-17(19(12,5)11(3)4)23-16-9-14(21)13(20)8-15(16)22-18(23)24;1-12(2)14-10-11-17(19(14,5)13(3)4)22-16-9-7-6-8-15(16)21-18(22)20/h2*8-12,14H,7H2,1-6H3,(H,22,24);6-9,11,13-15H,10H2,1-5H3;7-12H,6H2,1-5H3,(H,22,24);6-9,11-14H,10H2,1-5H3,(H2,20,21)/t2*14?,20-;15?,20-;12?,19-;14?,19-/m00000/s1
InChIKeyGWESZBRRBUWJGS-ABRKEVQKSA-N
XLogP30.34
TPSA147.61 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001742.21
LogP ≤ 530.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 7-bromo-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;6-chloro-5-fluoro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;7-chloro-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazol-2-amine;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;6-chloro-5-fluoro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;7-chloro-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazol-2-amine;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazole-2-carbonitrile?
The IUPAC name of 7-bromo-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;6-chloro-5-fluoro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;7-chloro-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazol-2-amine;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazole-2-carbonitrile (CID 158384417) is 7-bromo-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;6-chloro-5-fluoro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;7-chloro-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazol-2-amine;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazole-2-carbonitrile.
What is the SMILES notation for 7-bromo-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;6-chloro-5-fluoro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;7-chloro-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazol-2-amine;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazole-2-carbonitrile?
The canonical SMILES for 7-bromo-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;6-chloro-5-fluoro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;7-chloro-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazol-2-amine;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazole-2-carbonitrile is CC(C)C1CC=C(n2c(=S)[nH]c3cc(Cl)c(F)cc32)[C@@]1(C)C(C)C.CC(C)C1CC=C(n2c(C#N)nc3ccccc32)[C@@]1(C)C(C)C.CC(C)C1CC=C(n2c(N)nc3ccccc32)[C@@]1(C)C(C)C.Cc1cc(Br)c2[nH]c(=S)n(C3=CCC(C(C)C)[C@]3(C)C(C)C)c2c1.Cc1cc(Cl)c2[nH]c(=S)n(C3=CCC(C(C)C)[C@]3(C)C(C)C)c2c1.
What is the InChIKey of 7-bromo-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;6-chloro-5-fluoro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;7-chloro-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazol-2-amine;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazole-2-carbonitrile?
The InChIKey is GWESZBRRBUWJGS-ABRKEVQKSA-N. The full InChI is InChI=1S/C20H27BrN2S.C20H27ClN2S.C20H25N3.C19H24ClFN2S.C19H27N3/c2*1-11(2)14-7-8-17(20(14,6)12(3)4)23-16-10-13(5)9-15(21)18(16)22-19(23)24;1-13(2)15-10-11-18(20(15,5)14(3)4)23-17-9-7-6-8-16(17)22-19(23)12-21;1-10(2)12-6-7-17(19(12,5)11(3)4)23-16-9-14(21)13(20)8-15(16)22-18(23)24;1-12(2)14-10-11-17(19(14,5)13(3)4)22-16-9-7-6-8-15(16)21-18(22)20/h2*8-12,14H,7H2,1-6H3,(H,22,24);6-9,11,13-15H,10H2,1-5H3;7-12H,6H2,1-5H3,(H,22,24);6-9,11-14H,10H2,1-5H3,(H2,20,21)/t2*14?,20-;15?,20-;12?,19-;14?,19-/m00000/s1.
What are the key properties of 7-bromo-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;6-chloro-5-fluoro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;7-chloro-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazol-2-amine;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazole-2-carbonitrile?
7-bromo-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;6-chloro-5-fluoro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;7-chloro-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazol-2-amine;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazole-2-carbonitrile has a molecular weight of 1742.21 g/mol, XLogP of 30.34, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;6-chloro-5-fluoro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;7-chloro-5-methyl-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-1H-benzimidazole-2-thione;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazol-2-amine;1-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]benzimidazole-2-carbonitrile is sourced from PubChem (CID 158384417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).