4-tert-butyl-N-[(5-iodo-1,3-thiazol-2-yl)methyl]aniline

C14H17IN2S — CID 112755253

IUPAC4-tert-butyl-N-[(5-iodo-1,3-thiazol-2-yl)methyl]aniline
SMILESCC(C)(C)c1ccc(NCc2ncc(I)s2)cc1
InChIInChI=1S/C14H17IN2S/c1-14(2,3)10-4-6-11(7-5-10)16-9-13-17-8-12(15)18-13/h4-8,16H,9H2,1-3H3
InChIKeyDERFFNHRLLNOJH-UHFFFAOYSA-N
MW372.28 g/mol
LogP4.66
Rot. Bonds3

About 4-tert-butyl-N-[(5-iodo-1,3-thiazol-2-yl)methyl]aniline

4-tert-butyl-N-[(5-iodo-1,3-thiazol-2-yl)methyl]aniline (PubChem CID 112755253) has the molecular formula C14H17IN2S and a molecular weight of 372.28 g/mol. Its IUPAC name is 4-tert-butyl-N-[(5-iodo-1,3-thiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-tert-butyl-N-[(5-iodo-1,3-thiazol-2-yl)methyl]aniline
PubChem CID112755253
Molecular FormulaC14H17IN2S
Molecular Weight372.28 g/mol
Exact Mass372.02
IUPAC Name4-tert-butyl-N-[(5-iodo-1,3-thiazol-2-yl)methyl]aniline
SMILESCC(C)(C)c1ccc(NCc2ncc(I)s2)cc1
InChIInChI=1S/C14H17IN2S/c1-14(2,3)10-4-6-11(7-5-10)16-9-13-17-8-12(15)18-13/h4-8,16H,9H2,1-3H3
InChIKeyDERFFNHRLLNOJH-UHFFFAOYSA-N
XLogP4.66
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(5-iodo-1,3-thiazol-2-yl)methyl]aniline?
The IUPAC name of 4-tert-butyl-N-[(5-iodo-1,3-thiazol-2-yl)methyl]aniline (CID 112755253) is 4-tert-butyl-N-[(5-iodo-1,3-thiazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-tert-butyl-N-[(5-iodo-1,3-thiazol-2-yl)methyl]aniline?
The canonical SMILES for 4-tert-butyl-N-[(5-iodo-1,3-thiazol-2-yl)methyl]aniline is CC(C)(C)c1ccc(NCc2ncc(I)s2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(5-iodo-1,3-thiazol-2-yl)methyl]aniline?
The InChIKey is DERFFNHRLLNOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2S/c1-14(2,3)10-4-6-11(7-5-10)16-9-13-17-8-12(15)18-13/h4-8,16H,9H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[(5-iodo-1,3-thiazol-2-yl)methyl]aniline?
4-tert-butyl-N-[(5-iodo-1,3-thiazol-2-yl)methyl]aniline has a molecular weight of 372.28 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(5-iodo-1,3-thiazol-2-yl)methyl]aniline is sourced from PubChem (CID 112755253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).