4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol

C16H12N4OS — CID 110435132

IUPAC4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol
SMILESCc1ccc(O)c(Nc2ncnc3c2sc2ncccc23)c1
InChIInChI=1S/C16H12N4OS/c1-9-4-5-12(21)11(7-9)20-15-14-13(18-8-19-15)10-3-2-6-17-16(10)22-14/h2-8,21H,1H3,(H,18,19,20)
InChIKeyPERHKIWVKNVGRT-UHFFFAOYSA-N
MW308.37 g/mol
LogP4.00
Rot. Bonds2

About 4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol

4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol (PubChem CID 110435132) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol.

Molecular Properties

Compound Name4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol
PubChem CID110435132
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol
SMILESCc1ccc(O)c(Nc2ncnc3c2sc2ncccc23)c1
InChIInChI=1S/C16H12N4OS/c1-9-4-5-12(21)11(7-9)20-15-14-13(18-8-19-15)10-3-2-6-17-16(10)22-14/h2-8,21H,1H3,(H,18,19,20)
InChIKeyPERHKIWVKNVGRT-UHFFFAOYSA-N
XLogP4.00
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol with MolForge

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Related Compounds

N-(3,5-dimethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 110435091
4-methyl-2-(quinazolin-4-ylamino)phenol
CID 725411
1-[3-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenyl]ethanone
CID 110435109
4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)benzoic acid
CID 110435135
N-[3-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 110435108
N-cyclopentyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 110432237
3-amino-N-(2-hydroxy-5-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 41316370
N',N'-diethyl-N-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)butane-1,4-diamine
CID 110432281
N-[2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)pyrimidin-5-yl]cyclohexa-1,3-diene-1-carboxamide
CID 163532259
1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone
CID 110433839
4-chloro-2-[(6-methylquinazolin-4-yl)amino]phenol
CID 21002450
2-[(1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-methylphenol
CID 110434921

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol?
The IUPAC name of 4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol (CID 110435132) is 4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol.
What is the SMILES notation for 4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol?
The canonical SMILES for 4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol is Cc1ccc(O)c(Nc2ncnc3c2sc2ncccc23)c1.
What is the InChIKey of 4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol?
The InChIKey is PERHKIWVKNVGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS/c1-9-4-5-12(21)11(7-9)20-15-14-13(18-8-19-15)10-3-2-6-17-16(10)22-14/h2-8,21H,1H3,(H,18,19,20).
What are the key properties of 4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol?
4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol has a molecular weight of 308.37 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino)phenol is sourced from PubChem (CID 110435132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).