O-[3-methoxy-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] benzimidazole-1-carbothioate

C25H30N2O2S — CID 118894143

IUPACO-[3-methoxy-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] benzimidazole-1-carbothioate
SMILESCOc1cc2c(cc1OC(=S)n1cnc3ccccc31)CCC(C(C)C)C2C(C)C
InChIInChI=1S/C25H30N2O2S/c1-15(2)18-11-10-17-12-23(22(28-5)13-19(17)24(18)16(3)4)29-25(30)27-14-26-20-8-6-7-9-21(20)27/h6-9,12-16,18,24H,10-11H2,1-5H3
InChIKeyKKLWUHRUZPDMBW-UHFFFAOYSA-N
MW422.59 g/mol
LogP6.21
Rot. Bonds4

About O-[3-methoxy-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] benzimidazole-1-carbothioate

O-[3-methoxy-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] benzimidazole-1-carbothioate (PubChem CID 118894143) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is O-[3-methoxy-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] benzimidazole-1-carbothioate.

Molecular Properties

Compound NameO-[3-methoxy-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] benzimidazole-1-carbothioate
PubChem CID118894143
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC NameO-[3-methoxy-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] benzimidazole-1-carbothioate
SMILESCOc1cc2c(cc1OC(=S)n1cnc3ccccc31)CCC(C(C)C)C2C(C)C
InChIInChI=1S/C25H30N2O2S/c1-15(2)18-11-10-17-12-23(22(28-5)13-19(17)24(18)16(3)4)29-25(30)27-14-26-20-8-6-7-9-21(20)27/h6-9,12-16,18,24H,10-11H2,1-5H3
InChIKeyKKLWUHRUZPDMBW-UHFFFAOYSA-N
XLogP6.21
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[3-methoxy-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] benzimidazole-1-carbothioate?
The IUPAC name of O-[3-methoxy-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] benzimidazole-1-carbothioate (CID 118894143) is O-[3-methoxy-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] benzimidazole-1-carbothioate.
What is the SMILES notation for O-[3-methoxy-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] benzimidazole-1-carbothioate?
The canonical SMILES for O-[3-methoxy-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] benzimidazole-1-carbothioate is COc1cc2c(cc1OC(=S)n1cnc3ccccc31)CCC(C(C)C)C2C(C)C.
What is the InChIKey of O-[3-methoxy-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] benzimidazole-1-carbothioate?
The InChIKey is KKLWUHRUZPDMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-15(2)18-11-10-17-12-23(22(28-5)13-19(17)24(18)16(3)4)29-25(30)27-14-26-20-8-6-7-9-21(20)27/h6-9,12-16,18,24H,10-11H2,1-5H3.
What are the key properties of O-[3-methoxy-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] benzimidazole-1-carbothioate?
O-[3-methoxy-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] benzimidazole-1-carbothioate has a molecular weight of 422.59 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-methoxy-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] benzimidazole-1-carbothioate is sourced from PubChem (CID 118894143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).