3-[3-[3-(1-aminoethenyl)-5-methylphenyl]phenyl]-5-methylbenzenethiol

C22H21NS — CID 144892651

IUPAC3-[3-[3-(1-aminoethenyl)-5-methylphenyl]phenyl]-5-methylbenzenethiol
SMILESC=C(N)c1cc(C)cc(-c2cccc(-c3cc(C)cc(S)c3)c2)c1
InChIInChI=1S/C22H21NS/c1-14-7-19(16(3)23)12-20(8-14)17-5-4-6-18(11-17)21-9-15(2)10-22(24)13-21/h4-13,24H,3,23H2,1-2H3
InChIKeyYPYIGLHLRWFDIG-UHFFFAOYSA-N
MW331.48 g/mol
LogP5.86
Rot. Bonds3

About 3-[3-[3-(1-aminoethenyl)-5-methylphenyl]phenyl]-5-methylbenzenethiol

3-[3-[3-(1-aminoethenyl)-5-methylphenyl]phenyl]-5-methylbenzenethiol (PubChem CID 144892651) has the molecular formula C22H21NS and a molecular weight of 331.48 g/mol. Its IUPAC name is 3-[3-[3-(1-aminoethenyl)-5-methylphenyl]phenyl]-5-methylbenzenethiol.

Molecular Properties

Compound Name3-[3-[3-(1-aminoethenyl)-5-methylphenyl]phenyl]-5-methylbenzenethiol
PubChem CID144892651
Molecular FormulaC22H21NS
Molecular Weight331.48 g/mol
Exact Mass331.14
IUPAC Name3-[3-[3-(1-aminoethenyl)-5-methylphenyl]phenyl]-5-methylbenzenethiol
SMILESC=C(N)c1cc(C)cc(-c2cccc(-c3cc(C)cc(S)c3)c2)c1
InChIInChI=1S/C22H21NS/c1-14-7-19(16(3)23)12-20(8-14)17-5-4-6-18(11-17)21-9-15(2)10-22(24)13-21/h4-13,24H,3,23H2,1-2H3
InChIKeyYPYIGLHLRWFDIG-UHFFFAOYSA-N
XLogP5.86
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.48
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(1-aminoethenyl)-5-methylphenyl]phenyl]-5-methylbenzenethiol?
The IUPAC name of 3-[3-[3-(1-aminoethenyl)-5-methylphenyl]phenyl]-5-methylbenzenethiol (CID 144892651) is 3-[3-[3-(1-aminoethenyl)-5-methylphenyl]phenyl]-5-methylbenzenethiol.
What is the SMILES notation for 3-[3-[3-(1-aminoethenyl)-5-methylphenyl]phenyl]-5-methylbenzenethiol?
The canonical SMILES for 3-[3-[3-(1-aminoethenyl)-5-methylphenyl]phenyl]-5-methylbenzenethiol is C=C(N)c1cc(C)cc(-c2cccc(-c3cc(C)cc(S)c3)c2)c1.
What is the InChIKey of 3-[3-[3-(1-aminoethenyl)-5-methylphenyl]phenyl]-5-methylbenzenethiol?
The InChIKey is YPYIGLHLRWFDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NS/c1-14-7-19(16(3)23)12-20(8-14)17-5-4-6-18(11-17)21-9-15(2)10-22(24)13-21/h4-13,24H,3,23H2,1-2H3.
What are the key properties of 3-[3-[3-(1-aminoethenyl)-5-methylphenyl]phenyl]-5-methylbenzenethiol?
3-[3-[3-(1-aminoethenyl)-5-methylphenyl]phenyl]-5-methylbenzenethiol has a molecular weight of 331.48 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(1-aminoethenyl)-5-methylphenyl]phenyl]-5-methylbenzenethiol is sourced from PubChem (CID 144892651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).