1,3-diamino-1-(2-iodo-3-methylsulfanylphenyl)-3-methylurea

C9H13IN4OS — CID 155217889

IUPAC1,3-diamino-1-(2-iodo-3-methylsulfanylphenyl)-3-methylurea
SMILESCSc1cccc(N(N)C(=O)N(C)N)c1I
InChIInChI=1S/C9H13IN4OS/c1-13(11)9(15)14(12)6-4-3-5-7(16-2)8(6)10/h3-5H,11-12H2,1-2H3
InChIKeyNLWKTCHPUQZQEX-UHFFFAOYSA-N
MW352.20 g/mol
LogP1.62
Rot. Bonds2

About 1,3-diamino-1-(2-iodo-3-methylsulfanylphenyl)-3-methylurea

1,3-diamino-1-(2-iodo-3-methylsulfanylphenyl)-3-methylurea (PubChem CID 155217889) has the molecular formula C9H13IN4OS and a molecular weight of 352.20 g/mol. Its IUPAC name is 1,3-diamino-1-(2-iodo-3-methylsulfanylphenyl)-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-(2-iodo-3-methylsulfanylphenyl)-3-methylurea
PubChem CID155217889
Molecular FormulaC9H13IN4OS
Molecular Weight352.20 g/mol
Exact Mass351.99
IUPAC Name1,3-diamino-1-(2-iodo-3-methylsulfanylphenyl)-3-methylurea
SMILESCSc1cccc(N(N)C(=O)N(C)N)c1I
InChIInChI=1S/C9H13IN4OS/c1-13(11)9(15)14(12)6-4-3-5-7(16-2)8(6)10/h3-5H,11-12H2,1-2H3
InChIKeyNLWKTCHPUQZQEX-UHFFFAOYSA-N
XLogP1.62
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-(2-iodo-3-methylsulfanylphenyl)-3-methylurea?
The IUPAC name of 1,3-diamino-1-(2-iodo-3-methylsulfanylphenyl)-3-methylurea (CID 155217889) is 1,3-diamino-1-(2-iodo-3-methylsulfanylphenyl)-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-(2-iodo-3-methylsulfanylphenyl)-3-methylurea?
The canonical SMILES for 1,3-diamino-1-(2-iodo-3-methylsulfanylphenyl)-3-methylurea is CSc1cccc(N(N)C(=O)N(C)N)c1I.
What is the InChIKey of 1,3-diamino-1-(2-iodo-3-methylsulfanylphenyl)-3-methylurea?
The InChIKey is NLWKTCHPUQZQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN4OS/c1-13(11)9(15)14(12)6-4-3-5-7(16-2)8(6)10/h3-5H,11-12H2,1-2H3.
What are the key properties of 1,3-diamino-1-(2-iodo-3-methylsulfanylphenyl)-3-methylurea?
1,3-diamino-1-(2-iodo-3-methylsulfanylphenyl)-3-methylurea has a molecular weight of 352.20 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-(2-iodo-3-methylsulfanylphenyl)-3-methylurea is sourced from PubChem (CID 155217889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).