3-(4-iodophenyl)-1-methyl-1-(2-nitrophenyl)sulfanylurea

C14H12IN3O3S — CID 54427282

IUPAC3-(4-iodophenyl)-1-methyl-1-(2-nitrophenyl)sulfanylurea
SMILESCN(Sc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C14H12IN3O3S/c1-17(14(19)16-11-8-6-10(15)7-9-11)22-13-5-3-2-4-12(13)18(20)21/h2-9H,1H3,(H,16,19)
InChIKeyWEZMZSJQIPBEHG-UHFFFAOYSA-N
MW429.24 g/mol
LogP4.37
Rot. Bonds4

About 3-(4-iodophenyl)-1-methyl-1-(2-nitrophenyl)sulfanylurea

3-(4-iodophenyl)-1-methyl-1-(2-nitrophenyl)sulfanylurea (PubChem CID 54427282) has the molecular formula C14H12IN3O3S and a molecular weight of 429.24 g/mol. Its IUPAC name is 3-(4-iodophenyl)-1-methyl-1-(2-nitrophenyl)sulfanylurea.

Molecular Properties

Compound Name3-(4-iodophenyl)-1-methyl-1-(2-nitrophenyl)sulfanylurea
PubChem CID54427282
Molecular FormulaC14H12IN3O3S
Molecular Weight429.24 g/mol
Exact Mass428.96
IUPAC Name3-(4-iodophenyl)-1-methyl-1-(2-nitrophenyl)sulfanylurea
SMILESCN(Sc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C14H12IN3O3S/c1-17(14(19)16-11-8-6-10(15)7-9-11)22-13-5-3-2-4-12(13)18(20)21/h2-9H,1H3,(H,16,19)
InChIKeyWEZMZSJQIPBEHG-UHFFFAOYSA-N
XLogP4.37
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.24
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)-1-methyl-1-(2-nitrophenyl)sulfanylurea?
The IUPAC name of 3-(4-iodophenyl)-1-methyl-1-(2-nitrophenyl)sulfanylurea (CID 54427282) is 3-(4-iodophenyl)-1-methyl-1-(2-nitrophenyl)sulfanylurea.
What is the SMILES notation for 3-(4-iodophenyl)-1-methyl-1-(2-nitrophenyl)sulfanylurea?
The canonical SMILES for 3-(4-iodophenyl)-1-methyl-1-(2-nitrophenyl)sulfanylurea is CN(Sc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(I)cc1.
What is the InChIKey of 3-(4-iodophenyl)-1-methyl-1-(2-nitrophenyl)sulfanylurea?
The InChIKey is WEZMZSJQIPBEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12IN3O3S/c1-17(14(19)16-11-8-6-10(15)7-9-11)22-13-5-3-2-4-12(13)18(20)21/h2-9H,1H3,(H,16,19).
What are the key properties of 3-(4-iodophenyl)-1-methyl-1-(2-nitrophenyl)sulfanylurea?
3-(4-iodophenyl)-1-methyl-1-(2-nitrophenyl)sulfanylurea has a molecular weight of 429.24 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenyl)-1-methyl-1-(2-nitrophenyl)sulfanylurea is sourced from PubChem (CID 54427282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).