S-[1-(cyclohexanecarbonyl)-5-nitrobenzimidazol-2-yl] cyclohexanecarbothioate

C21H25N3O4S — CID 4049655

IUPACS-[1-(cyclohexanecarbonyl)-5-nitrobenzimidazol-2-yl] cyclohexanecarbothioate
SMILESO=C(Sc1nc2cc([N+](=O)[O-])ccc2n1C(=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H25N3O4S/c25-19(14-7-3-1-4-8-14)23-18-12-11-16(24(27)28)13-17(18)22-21(23)29-20(26)15-9-5-2-6-10-15/h11-15H,1-10H2
InChIKeyAGFXZLGHZSIJBG-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.36
Rot. Bonds4

About S-[1-(cyclohexanecarbonyl)-5-nitrobenzimidazol-2-yl] cyclohexanecarbothioate

S-[1-(cyclohexanecarbonyl)-5-nitrobenzimidazol-2-yl] cyclohexanecarbothioate (PubChem CID 4049655) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is S-[1-(cyclohexanecarbonyl)-5-nitrobenzimidazol-2-yl] cyclohexanecarbothioate.

Molecular Properties

Compound NameS-[1-(cyclohexanecarbonyl)-5-nitrobenzimidazol-2-yl] cyclohexanecarbothioate
PubChem CID4049655
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameS-[1-(cyclohexanecarbonyl)-5-nitrobenzimidazol-2-yl] cyclohexanecarbothioate
SMILESO=C(Sc1nc2cc([N+](=O)[O-])ccc2n1C(=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H25N3O4S/c25-19(14-7-3-1-4-8-14)23-18-12-11-16(24(27)28)13-17(18)22-21(23)29-20(26)15-9-5-2-6-10-15/h11-15H,1-10H2
InChIKeyAGFXZLGHZSIJBG-UHFFFAOYSA-N
XLogP5.36
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[1-(cyclohexanecarbonyl)-5-nitrobenzimidazol-2-yl] cyclohexanecarbothioate?
The IUPAC name of S-[1-(cyclohexanecarbonyl)-5-nitrobenzimidazol-2-yl] cyclohexanecarbothioate (CID 4049655) is S-[1-(cyclohexanecarbonyl)-5-nitrobenzimidazol-2-yl] cyclohexanecarbothioate.
What is the SMILES notation for S-[1-(cyclohexanecarbonyl)-5-nitrobenzimidazol-2-yl] cyclohexanecarbothioate?
The canonical SMILES for S-[1-(cyclohexanecarbonyl)-5-nitrobenzimidazol-2-yl] cyclohexanecarbothioate is O=C(Sc1nc2cc([N+](=O)[O-])ccc2n1C(=O)C1CCCCC1)C1CCCCC1.
What is the InChIKey of S-[1-(cyclohexanecarbonyl)-5-nitrobenzimidazol-2-yl] cyclohexanecarbothioate?
The InChIKey is AGFXZLGHZSIJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c25-19(14-7-3-1-4-8-14)23-18-12-11-16(24(27)28)13-17(18)22-21(23)29-20(26)15-9-5-2-6-10-15/h11-15H,1-10H2.
What are the key properties of S-[1-(cyclohexanecarbonyl)-5-nitrobenzimidazol-2-yl] cyclohexanecarbothioate?
S-[1-(cyclohexanecarbonyl)-5-nitrobenzimidazol-2-yl] cyclohexanecarbothioate has a molecular weight of 415.52 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(cyclohexanecarbonyl)-5-nitrobenzimidazol-2-yl] cyclohexanecarbothioate is sourced from PubChem (CID 4049655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).