1,3-diiodo-1-phenylthiourea

C7H6I2N2S — CID 174696304

IUPAC1,3-diiodo-1-phenylthiourea
SMILESS=C(NI)N(I)c1ccccc1
InChIInChI=1S/C7H6I2N2S/c8-10-7(12)11(9)6-4-2-1-3-5-6/h1-5H,(H,10,12)
InChIKeySLLRKZYYYTTXOY-UHFFFAOYSA-N
MW404.01 g/mol
LogP3.07
Rot. Bonds1

About 1,3-diiodo-1-phenylthiourea

1,3-diiodo-1-phenylthiourea (PubChem CID 174696304) has the molecular formula C7H6I2N2S and a molecular weight of 404.01 g/mol. Its IUPAC name is 1,3-diiodo-1-phenylthiourea.

Molecular Properties

Compound Name1,3-diiodo-1-phenylthiourea
PubChem CID174696304
Molecular FormulaC7H6I2N2S
Molecular Weight404.01 g/mol
Exact Mass403.83
IUPAC Name1,3-diiodo-1-phenylthiourea
SMILESS=C(NI)N(I)c1ccccc1
InChIInChI=1S/C7H6I2N2S/c8-10-7(12)11(9)6-4-2-1-3-5-6/h1-5H,(H,10,12)
InChIKeySLLRKZYYYTTXOY-UHFFFAOYSA-N
XLogP3.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.01
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diiodo-1-phenylthiourea?
The IUPAC name of 1,3-diiodo-1-phenylthiourea (CID 174696304) is 1,3-diiodo-1-phenylthiourea.
What is the SMILES notation for 1,3-diiodo-1-phenylthiourea?
The canonical SMILES for 1,3-diiodo-1-phenylthiourea is S=C(NI)N(I)c1ccccc1.
What is the InChIKey of 1,3-diiodo-1-phenylthiourea?
The InChIKey is SLLRKZYYYTTXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6I2N2S/c8-10-7(12)11(9)6-4-2-1-3-5-6/h1-5H,(H,10,12).
What are the key properties of 1,3-diiodo-1-phenylthiourea?
1,3-diiodo-1-phenylthiourea has a molecular weight of 404.01 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diiodo-1-phenylthiourea is sourced from PubChem (CID 174696304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).