3-imino-5-(4-methylphenyl)sulfanylisoindol-1-amine

C15H13N3S — CID 10706952

IUPAC3-imino-5-(4-methylphenyl)sulfanylisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2ccc(Sc3ccc(C)cc3)cc21
InChIInChI=1S/C15H13N3S/c1-9-2-4-10(5-3-9)19-11-6-7-12-13(8-11)15(17)18-14(12)16/h2-8H,1H3,(H3,16,17,18)
InChIKeyNZEFSFSLZHMVRN-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.19
Rot. Bonds2

About 3-imino-5-(4-methylphenyl)sulfanylisoindol-1-amine

3-imino-5-(4-methylphenyl)sulfanylisoindol-1-amine (PubChem CID 10706952) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 3-imino-5-(4-methylphenyl)sulfanylisoindol-1-amine.

Molecular Properties

Compound Name3-imino-5-(4-methylphenyl)sulfanylisoindol-1-amine
PubChem CID10706952
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name3-imino-5-(4-methylphenyl)sulfanylisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2ccc(Sc3ccc(C)cc3)cc21
InChIInChI=1S/C15H13N3S/c1-9-2-4-10(5-3-9)19-11-6-7-12-13(8-11)15(17)18-14(12)16/h2-8H,1H3,(H3,16,17,18)
InChIKeyNZEFSFSLZHMVRN-UHFFFAOYSA-N
XLogP3.19
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-imino-5-(4-methylphenyl)sulfanylisoindol-1-amine?
The IUPAC name of 3-imino-5-(4-methylphenyl)sulfanylisoindol-1-amine (CID 10706952) is 3-imino-5-(4-methylphenyl)sulfanylisoindol-1-amine.
What is the SMILES notation for 3-imino-5-(4-methylphenyl)sulfanylisoindol-1-amine?
The canonical SMILES for 3-imino-5-(4-methylphenyl)sulfanylisoindol-1-amine is [H]/N=C1\N=C(N)c2ccc(Sc3ccc(C)cc3)cc21.
What is the InChIKey of 3-imino-5-(4-methylphenyl)sulfanylisoindol-1-amine?
The InChIKey is NZEFSFSLZHMVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-9-2-4-10(5-3-9)19-11-6-7-12-13(8-11)15(17)18-14(12)16/h2-8H,1H3,(H3,16,17,18).
What are the key properties of 3-imino-5-(4-methylphenyl)sulfanylisoindol-1-amine?
3-imino-5-(4-methylphenyl)sulfanylisoindol-1-amine has a molecular weight of 267.36 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5-(4-methylphenyl)sulfanylisoindol-1-amine is sourced from PubChem (CID 10706952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).