3-iodo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline

C10H9IN2S2 — CID 66094627

IUPAC3-iodo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline
SMILESCc1csc(Sc2ccc(N)cc2I)n1
InChIInChI=1S/C10H9IN2S2/c1-6-5-14-10(13-6)15-9-3-2-7(12)4-8(9)11/h2-5H,12H2,1H3
InChIKeyWPSVFZAPJPUOMI-UHFFFAOYSA-N
MW348.23 g/mol
LogP3.79
Rot. Bonds2

About 3-iodo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline

3-iodo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline (PubChem CID 66094627) has the molecular formula C10H9IN2S2 and a molecular weight of 348.23 g/mol. Its IUPAC name is 3-iodo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline.

Molecular Properties

Compound Name3-iodo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline
PubChem CID66094627
Molecular FormulaC10H9IN2S2
Molecular Weight348.23 g/mol
Exact Mass347.93
IUPAC Name3-iodo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline
SMILESCc1csc(Sc2ccc(N)cc2I)n1
InChIInChI=1S/C10H9IN2S2/c1-6-5-14-10(13-6)15-9-3-2-7(12)4-8(9)11/h2-5H,12H2,1H3
InChIKeyWPSVFZAPJPUOMI-UHFFFAOYSA-N
XLogP3.79
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline?
The IUPAC name of 3-iodo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline (CID 66094627) is 3-iodo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline.
What is the SMILES notation for 3-iodo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline?
The canonical SMILES for 3-iodo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline is Cc1csc(Sc2ccc(N)cc2I)n1.
What is the InChIKey of 3-iodo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline?
The InChIKey is WPSVFZAPJPUOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN2S2/c1-6-5-14-10(13-6)15-9-3-2-7(12)4-8(9)11/h2-5H,12H2,1H3.
What are the key properties of 3-iodo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline?
3-iodo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline has a molecular weight of 348.23 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline is sourced from PubChem (CID 66094627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).