[amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium

C9H8IN2S+ — CID 1746

IUPAC[amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium
SMILESNC(=[NH2+])c1cc2c(I)cccc2s1
InChIInChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1
InChIKeyYERQOXAYAFWFEJ-UHFFFAOYSA-O
MW303.15 g/mol
LogP0.97
Rot. Bonds1

About [amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium

[amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium (PubChem CID 1746) has the molecular formula C9H8IN2S+ and a molecular weight of 303.15 g/mol. Its IUPAC name is [amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium.

Molecular Properties

Compound Name[amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium
PubChem CID1746
Molecular FormulaC9H8IN2S+
Molecular Weight303.15 g/mol
Exact Mass302.94
IUPAC Name[amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium
SMILESNC(=[NH2+])c1cc2c(I)cccc2s1
InChIInChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1
InChIKeyYERQOXAYAFWFEJ-UHFFFAOYSA-O
XLogP0.97
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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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Related Compounds

B-428
CID 1747
2-(4-Amidinophenyl)benzo(b)thiophene-6-carboxamidine
CID 145768
1-Benzothiophene-2-carboximidamide
CID 444754
4-Phenyl-benzo[b]thiophene-2-carboxamidine
CID 15230353
Benzo[B]Thiophene-2-Carboxamidine
CID 444753
4-iodo-1-benzothiophene-2-carboxiMidaMide hydrochloride
CID 9797957
5-Methylsulfanyl-4-phenyl-thiophene-2-carboxamidine
CID 9881397
4-Methyl-benzo[b]thiophene-2-carboxamidine(B428)
CID 15230351
2-(4-Carbamimidoylphenyl)benzothiophene-5-carboxamidine
CID 439101
5-(5-Phenylthiophen-2-yl)thiophene-2-carboximidamide
CID 155528737
5-Phenyl-1-benzothiophene-2-carboximidamide;hydrochloride
CID 19007350
4-(2,2'-Bithiophene-5-YL)benzamidine
CID 76330116

Frequently Asked Questions

What is the IUPAC name of [amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium?
The IUPAC name of [amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium (CID 1746) is [amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium.
What is the SMILES notation for [amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium?
The canonical SMILES for [amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium is NC(=[NH2+])c1cc2c(I)cccc2s1.
What is the InChIKey of [amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium?
The InChIKey is YERQOXAYAFWFEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1.
What are the key properties of [amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium?
[amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium has a molecular weight of 303.15 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(4-iodo-1-benzothiophen-2-yl)methylidene]azanium is sourced from PubChem (CID 1746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).