2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane

C27H40N4O2S — CID 143022293

IUPAC2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane
SMILESCCCCCCC.CCn1c(C(C)(C)C)nc2cc(N(C)Sc3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C20H24N4O2S.C7H16/c1-6-23-18-12-9-15(13-17(18)21-19(23)20(2,3)4)22(5)27-16-10-7-14(8-11-16)24(25)26;1-3-5-7-6-4-2/h7-13H,6H2,1-5H3;3-7H2,1-2H3
InChIKeyOUFNVZJRZOZHAY-UHFFFAOYSA-N
MW484.71 g/mol
LogP8.38
Rot. Bonds9

About 2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane

2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane (PubChem CID 143022293) has the molecular formula C27H40N4O2S and a molecular weight of 484.71 g/mol. Its IUPAC name is 2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane.

Molecular Properties

Compound Name2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane
PubChem CID143022293
Molecular FormulaC27H40N4O2S
Molecular Weight484.71 g/mol
Exact Mass484.29
IUPAC Name2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane
SMILESCCCCCCC.CCn1c(C(C)(C)C)nc2cc(N(C)Sc3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C20H24N4O2S.C7H16/c1-6-23-18-12-9-15(13-17(18)21-19(23)20(2,3)4)22(5)27-16-10-7-14(8-11-16)24(25)26;1-3-5-7-6-4-2/h7-13H,6H2,1-5H3;3-7H2,1-2H3
InChIKeyOUFNVZJRZOZHAY-UHFFFAOYSA-N
XLogP8.38
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
CID 143204263
1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one
CID 143022229
2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine
CID 143204170
2-tert-butyl-N-(diethylsulfamoyl)-1-ethyl-N-methylbenzimidazol-5-amine
CID 143022121
2-tert-butyl-1-ethyl-5-pyrrolidin-1-ylsulfanylbenzimidazole
CID 143561916
2-[bromo(difluoro)methyl]-1-butyl-5-nitrobenzimidazole
CID 101470321
2-tert-butyl-1-ethyl-N-methylbenzimidazol-5-amine
CID 143022253
methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate
CID 143203982
N-methyl-4-nitro-N-phenylsulfanylaniline
CID 11097305
2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane
CID 143203967
N-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide
CID 143204100
N-hexyl-N-methyl-4-nitroaniline
CID 10799823

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane?
The IUPAC name of 2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane (CID 143022293) is 2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane.
What is the SMILES notation for 2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane?
The canonical SMILES for 2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane is CCCCCCC.CCn1c(C(C)(C)C)nc2cc(N(C)Sc3ccc([N+](=O)[O-])cc3)ccc21.
What is the InChIKey of 2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane?
The InChIKey is OUFNVZJRZOZHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S.C7H16/c1-6-23-18-12-9-15(13-17(18)21-19(23)20(2,3)4)22(5)27-16-10-7-14(8-11-16)24(25)26;1-3-5-7-6-4-2/h7-13H,6H2,1-5H3;3-7H2,1-2H3.
What are the key properties of 2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane?
2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane has a molecular weight of 484.71 g/mol, XLogP of 8.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane is sourced from PubChem (CID 143022293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).