4-[3-[4-[[amino-(methoxyamino)methylidene]amino]phenyl]-2-methylphenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

C21H23N5O3S3 — CID 87957426

IUPAC4-[3-[4-[[amino-(methoxyamino)methylidene]amino]phenyl]-2-methylphenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(/N=C(\N)NOC)cc3)c2C)c(SC)s1
InChIInChI=1S/C21H23N5O3S3/c1-12-15(13-7-9-14(10-8-13)25-21(24)26-29-2)5-4-6-17(12)32(27,28)18-11-16(19(22)23)31-20(18)30-3/h4-11H,1-3H3,(H3,22,23)(H3,24,25,26)
InChIKeyXETHJDIEQLHGNE-UHFFFAOYSA-N
MW489.65 g/mol
LogP3.66
Rot. Bonds7

About 4-[3-[4-[[amino-(methoxyamino)methylidene]amino]phenyl]-2-methylphenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

4-[3-[4-[[amino-(methoxyamino)methylidene]amino]phenyl]-2-methylphenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 87957426) has the molecular formula C21H23N5O3S3 and a molecular weight of 489.65 g/mol. Its IUPAC name is 4-[3-[4-[[amino-(methoxyamino)methylidene]amino]phenyl]-2-methylphenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[3-[4-[[amino-(methoxyamino)methylidene]amino]phenyl]-2-methylphenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID87957426
Molecular FormulaC21H23N5O3S3
Molecular Weight489.65 g/mol
Exact Mass489.10
IUPAC Name4-[3-[4-[[amino-(methoxyamino)methylidene]amino]phenyl]-2-methylphenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(/N=C(\N)NOC)cc3)c2C)c(SC)s1
InChIInChI=1S/C21H23N5O3S3/c1-12-15(13-7-9-14(10-8-13)25-21(24)26-29-2)5-4-6-17(12)32(27,28)18-11-16(19(22)23)31-20(18)30-3/h4-11H,1-3H3,(H3,22,23)(H3,24,25,26)
InChIKeyXETHJDIEQLHGNE-UHFFFAOYSA-N
XLogP3.66
TPSA143.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 4-[3-[4-[[amino-(methoxyamino)methylidene]amino]phenyl]-2-methylphenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[3-[4-[[amino-(methoxyamino)methylidene]amino]phenyl]-2-methylphenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (CID 87957426) is 4-[3-[4-[[amino-(methoxyamino)methylidene]amino]phenyl]-2-methylphenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[3-[4-[[amino-(methoxyamino)methylidene]amino]phenyl]-2-methylphenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[3-[4-[[amino-(methoxyamino)methylidene]amino]phenyl]-2-methylphenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(/N=C(\N)NOC)cc3)c2C)c(SC)s1.
What is the InChIKey of 4-[3-[4-[[amino-(methoxyamino)methylidene]amino]phenyl]-2-methylphenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is XETHJDIEQLHGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S3/c1-12-15(13-7-9-14(10-8-13)25-21(24)26-29-2)5-4-6-17(12)32(27,28)18-11-16(19(22)23)31-20(18)30-3/h4-11H,1-3H3,(H3,22,23)(H3,24,25,26).
What are the key properties of 4-[3-[4-[[amino-(methoxyamino)methylidene]amino]phenyl]-2-methylphenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
4-[3-[4-[[amino-(methoxyamino)methylidene]amino]phenyl]-2-methylphenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 489.65 g/mol, XLogP of 3.66, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[amino-(methoxyamino)methylidene]amino]phenyl]-2-methylphenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 87957426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).