3-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-4-(3-hydroxyphenyl)phenol

C21H23N3O2S — CID 70167728

IUPAC3-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-4-(3-hydroxyphenyl)phenol
SMILESCn1nc(-c2cc(O)ccc2-c2cccc(O)c2)s/c1=N/C1CCCCC1
InChIInChI=1S/C21H23N3O2S/c1-24-21(22-15-7-3-2-4-8-15)27-20(23-24)19-13-17(26)10-11-18(19)14-6-5-9-16(25)12-14/h5-6,9-13,15,25-26H,2-4,7-8H2,1H3/b22-21+
InChIKeyYQVGSUKSDMLBGJ-QURGRASLSA-N
MW381.50 g/mol
LogP4.46
Rot. Bonds3

About 3-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-4-(3-hydroxyphenyl)phenol

3-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-4-(3-hydroxyphenyl)phenol (PubChem CID 70167728) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-4-(3-hydroxyphenyl)phenol.

Molecular Properties

Compound Name3-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-4-(3-hydroxyphenyl)phenol
PubChem CID70167728
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name3-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-4-(3-hydroxyphenyl)phenol
SMILESCn1nc(-c2cc(O)ccc2-c2cccc(O)c2)s/c1=N/C1CCCCC1
InChIInChI=1S/C21H23N3O2S/c1-24-21(22-15-7-3-2-4-8-15)27-20(23-24)19-13-17(26)10-11-18(19)14-6-5-9-16(25)12-14/h5-6,9-13,15,25-26H,2-4,7-8H2,1H3/b22-21+
InChIKeyYQVGSUKSDMLBGJ-QURGRASLSA-N
XLogP4.46
TPSA70.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-4-(3-hydroxyphenyl)phenol?
The IUPAC name of 3-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-4-(3-hydroxyphenyl)phenol (CID 70167728) is 3-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-4-(3-hydroxyphenyl)phenol.
What is the SMILES notation for 3-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-4-(3-hydroxyphenyl)phenol?
The canonical SMILES for 3-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-4-(3-hydroxyphenyl)phenol is Cn1nc(-c2cc(O)ccc2-c2cccc(O)c2)s/c1=N/C1CCCCC1.
What is the InChIKey of 3-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-4-(3-hydroxyphenyl)phenol?
The InChIKey is YQVGSUKSDMLBGJ-QURGRASLSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-24-21(22-15-7-3-2-4-8-15)27-20(23-24)19-13-17(26)10-11-18(19)14-6-5-9-16(25)12-14/h5-6,9-13,15,25-26H,2-4,7-8H2,1H3/b22-21+.
What are the key properties of 3-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-4-(3-hydroxyphenyl)phenol?
3-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-4-(3-hydroxyphenyl)phenol has a molecular weight of 381.50 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)-4-(3-hydroxyphenyl)phenol is sourced from PubChem (CID 70167728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).