4-tert-butyl-2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-6-iodophenol

C14H19IN2OS — CID 12761834

IUPAC4-tert-butyl-2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-6-iodophenol
SMILESCC(C)(C)c1cc(I)c(O)c(CNC2=NCCS2)c1
InChIInChI=1S/C14H19IN2OS/c1-14(2,3)10-6-9(12(18)11(15)7-10)8-17-13-16-4-5-19-13/h6-7,18H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyGOYMYZRRBAQDNP-UHFFFAOYSA-N
MW390.29 g/mol
LogP3.49
Rot. Bonds2

About 4-tert-butyl-2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-6-iodophenol

4-tert-butyl-2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-6-iodophenol (PubChem CID 12761834) has the molecular formula C14H19IN2OS and a molecular weight of 390.29 g/mol. Its IUPAC name is 4-tert-butyl-2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-6-iodophenol.

Molecular Properties

Compound Name4-tert-butyl-2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-6-iodophenol
PubChem CID12761834
Molecular FormulaC14H19IN2OS
Molecular Weight390.29 g/mol
Exact Mass390.03
IUPAC Name4-tert-butyl-2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-6-iodophenol
SMILESCC(C)(C)c1cc(I)c(O)c(CNC2=NCCS2)c1
InChIInChI=1S/C14H19IN2OS/c1-14(2,3)10-6-9(12(18)11(15)7-10)8-17-13-16-4-5-19-13/h6-7,18H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyGOYMYZRRBAQDNP-UHFFFAOYSA-N
XLogP3.49
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-6-iodophenol?
The IUPAC name of 4-tert-butyl-2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-6-iodophenol (CID 12761834) is 4-tert-butyl-2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-6-iodophenol.
What is the SMILES notation for 4-tert-butyl-2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-6-iodophenol?
The canonical SMILES for 4-tert-butyl-2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-6-iodophenol is CC(C)(C)c1cc(I)c(O)c(CNC2=NCCS2)c1.
What is the InChIKey of 4-tert-butyl-2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-6-iodophenol?
The InChIKey is GOYMYZRRBAQDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2OS/c1-14(2,3)10-6-9(12(18)11(15)7-10)8-17-13-16-4-5-19-13/h6-7,18H,4-5,8H2,1-3H3,(H,16,17).
What are the key properties of 4-tert-butyl-2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-6-iodophenol?
4-tert-butyl-2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-6-iodophenol has a molecular weight of 390.29 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-6-iodophenol is sourced from PubChem (CID 12761834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).