1-(2-iodo-5-methylsulfanylphenyl)-1-naphthalen-1-ylguanidine

C18H16IN3S — CID 174394159

IUPAC1-(2-iodo-5-methylsulfanylphenyl)-1-naphthalen-1-ylguanidine
SMILES[H]/N=C(\N)N(c1cc(SC)ccc1I)c1cccc2ccccc12
InChIInChI=1S/C18H16IN3S/c1-23-13-9-10-15(19)17(11-13)22(18(20)21)16-8-4-6-12-5-2-3-7-14(12)16/h2-11H,1H3,(H3,20,21)
InChIKeyARNUXFVSTWAJMX-UHFFFAOYSA-N
MW433.32 g/mol
LogP5.20
Rot. Bonds3

About 1-(2-iodo-5-methylsulfanylphenyl)-1-naphthalen-1-ylguanidine

1-(2-iodo-5-methylsulfanylphenyl)-1-naphthalen-1-ylguanidine (PubChem CID 174394159) has the molecular formula C18H16IN3S and a molecular weight of 433.32 g/mol. Its IUPAC name is 1-(2-iodo-5-methylsulfanylphenyl)-1-naphthalen-1-ylguanidine.

Molecular Properties

Compound Name1-(2-iodo-5-methylsulfanylphenyl)-1-naphthalen-1-ylguanidine
PubChem CID174394159
Molecular FormulaC18H16IN3S
Molecular Weight433.32 g/mol
Exact Mass433.01
IUPAC Name1-(2-iodo-5-methylsulfanylphenyl)-1-naphthalen-1-ylguanidine
SMILES[H]/N=C(\N)N(c1cc(SC)ccc1I)c1cccc2ccccc12
InChIInChI=1S/C18H16IN3S/c1-23-13-9-10-15(19)17(11-13)22(18(20)21)16-8-4-6-12-5-2-3-7-14(12)16/h2-11H,1H3,(H3,20,21)
InChIKeyARNUXFVSTWAJMX-UHFFFAOYSA-N
XLogP5.20
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.32
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-iodo-5-methylsulfanylphenyl)-1-naphthalen-1-ylguanidine?
The IUPAC name of 1-(2-iodo-5-methylsulfanylphenyl)-1-naphthalen-1-ylguanidine (CID 174394159) is 1-(2-iodo-5-methylsulfanylphenyl)-1-naphthalen-1-ylguanidine.
What is the SMILES notation for 1-(2-iodo-5-methylsulfanylphenyl)-1-naphthalen-1-ylguanidine?
The canonical SMILES for 1-(2-iodo-5-methylsulfanylphenyl)-1-naphthalen-1-ylguanidine is [H]/N=C(\N)N(c1cc(SC)ccc1I)c1cccc2ccccc12.
What is the InChIKey of 1-(2-iodo-5-methylsulfanylphenyl)-1-naphthalen-1-ylguanidine?
The InChIKey is ARNUXFVSTWAJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3S/c1-23-13-9-10-15(19)17(11-13)22(18(20)21)16-8-4-6-12-5-2-3-7-14(12)16/h2-11H,1H3,(H3,20,21).
What are the key properties of 1-(2-iodo-5-methylsulfanylphenyl)-1-naphthalen-1-ylguanidine?
1-(2-iodo-5-methylsulfanylphenyl)-1-naphthalen-1-ylguanidine has a molecular weight of 433.32 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodo-5-methylsulfanylphenyl)-1-naphthalen-1-ylguanidine is sourced from PubChem (CID 174394159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).