4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide

C16H14BrN3O2S3 — CID 18537059

IUPAC4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(NS(=O)(=O)c2ccc3cc(Br)ccc3c2)c(SC)s1
InChIInChI=1S/C16H14BrN3O2S3/c1-23-16-13(8-14(24-16)15(18)19)20-25(21,22)12-5-3-9-6-11(17)4-2-10(9)7-12/h2-8,20H,1H3,(H3,18,19)
InChIKeyNWLUFAUSTWHISK-UHFFFAOYSA-N
MW456.41 g/mol
LogP4.47
Rot. Bonds5

About 4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide

4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18537059) has the molecular formula C16H14BrN3O2S3 and a molecular weight of 456.41 g/mol. Its IUPAC name is 4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID18537059
Molecular FormulaC16H14BrN3O2S3
Molecular Weight456.41 g/mol
Exact Mass454.94
IUPAC Name4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(NS(=O)(=O)c2ccc3cc(Br)ccc3c2)c(SC)s1
InChIInChI=1S/C16H14BrN3O2S3/c1-23-16-13(8-14(24-16)15(18)19)20-25(21,22)12-5-3-9-6-11(17)4-2-10(9)7-12/h2-8,20H,1H3,(H3,18,19)
InChIKeyNWLUFAUSTWHISK-UHFFFAOYSA-N
XLogP4.47
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide (CID 18537059) is 4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(NS(=O)(=O)c2ccc3cc(Br)ccc3c2)c(SC)s1.
What is the InChIKey of 4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is NWLUFAUSTWHISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2S3/c1-23-16-13(8-14(24-16)15(18)19)20-25(21,22)12-5-3-9-6-11(17)4-2-10(9)7-12/h2-8,20H,1H3,(H3,18,19).
What are the key properties of 4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide?
4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 456.41 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 18537059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).