4-[2-[(4-tert-butylphenyl)methylsulfanyl]-7-methylbenzimidazol-1-yl]phenol

C25H26N2OS — CID 71135740

IUPAC4-[2-[(4-tert-butylphenyl)methylsulfanyl]-7-methylbenzimidazol-1-yl]phenol
SMILESCc1cccc2nc(SCc3ccc(C(C)(C)C)cc3)n(-c3ccc(O)cc3)c12
InChIInChI=1S/C25H26N2OS/c1-17-6-5-7-22-23(17)27(20-12-14-21(28)15-13-20)24(26-22)29-16-18-8-10-19(11-9-18)25(2,3)4/h5-15,28H,16H2,1-4H3
InChIKeyRYOWXVZCYZPACY-UHFFFAOYSA-N
MW402.56 g/mol
LogP6.63
Rot. Bonds4

About 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-7-methylbenzimidazol-1-yl]phenol

4-[2-[(4-tert-butylphenyl)methylsulfanyl]-7-methylbenzimidazol-1-yl]phenol (PubChem CID 71135740) has the molecular formula C25H26N2OS and a molecular weight of 402.56 g/mol. Its IUPAC name is 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-7-methylbenzimidazol-1-yl]phenol.

Molecular Properties

Compound Name4-[2-[(4-tert-butylphenyl)methylsulfanyl]-7-methylbenzimidazol-1-yl]phenol
PubChem CID71135740
Molecular FormulaC25H26N2OS
Molecular Weight402.56 g/mol
Exact Mass402.18
IUPAC Name4-[2-[(4-tert-butylphenyl)methylsulfanyl]-7-methylbenzimidazol-1-yl]phenol
SMILESCc1cccc2nc(SCc3ccc(C(C)(C)C)cc3)n(-c3ccc(O)cc3)c12
InChIInChI=1S/C25H26N2OS/c1-17-6-5-7-22-23(17)27(20-12-14-21(28)15-13-20)24(26-22)29-16-18-8-10-19(11-9-18)25(2,3)4/h5-15,28H,16H2,1-4H3
InChIKeyRYOWXVZCYZPACY-UHFFFAOYSA-N
XLogP6.63
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 3427684
2-[(4-tert-butylphenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 5007096
4-[2-[(4-tert-butylphenyl)methylamino]-5,6-dimethylbenzimidazol-1-yl]phenol
CID 143210312
2-[(4-bromophenyl)methylsulfanyl]-1-(4-ethoxyphenyl)-7-(iodomethyl)benzimidazole
CID 89343284
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 4210425
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one
CID 35358675
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 46370331
2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline
CID 79146462
3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2392049
1-(3-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]benzimidazole
CID 4565636
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4203277
3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one
CID 18919218

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-7-methylbenzimidazol-1-yl]phenol?
The IUPAC name of 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-7-methylbenzimidazol-1-yl]phenol (CID 71135740) is 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-7-methylbenzimidazol-1-yl]phenol.
What is the SMILES notation for 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-7-methylbenzimidazol-1-yl]phenol?
The canonical SMILES for 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-7-methylbenzimidazol-1-yl]phenol is Cc1cccc2nc(SCc3ccc(C(C)(C)C)cc3)n(-c3ccc(O)cc3)c12.
What is the InChIKey of 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-7-methylbenzimidazol-1-yl]phenol?
The InChIKey is RYOWXVZCYZPACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2OS/c1-17-6-5-7-22-23(17)27(20-12-14-21(28)15-13-20)24(26-22)29-16-18-8-10-19(11-9-18)25(2,3)4/h5-15,28H,16H2,1-4H3.
What are the key properties of 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-7-methylbenzimidazol-1-yl]phenol?
4-[2-[(4-tert-butylphenyl)methylsulfanyl]-7-methylbenzimidazol-1-yl]phenol has a molecular weight of 402.56 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-tert-butylphenyl)methylsulfanyl]-7-methylbenzimidazol-1-yl]phenol is sourced from PubChem (CID 71135740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).