2-(4-carbamimidoylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboximidamide

C16H16N4O2S — CID 90655712

IUPAC2-(4-carbamimidoylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C2Cc3ccc(/C(N)=N/[H])cc3S2(=O)=O)cc1
InChIInChI=1S/C16H16N4O2S/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)23(13,21)22/h1-6,8,13H,7H2,(H3,17,18)(H3,19,20)
InChIKeyIKDPZACEIQTRFU-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.33
Rot. Bonds3

About 2-(4-carbamimidoylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboximidamide

2-(4-carbamimidoylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboximidamide (PubChem CID 90655712) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-(4-carbamimidoylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboximidamide.

Molecular Properties

Compound Name2-(4-carbamimidoylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboximidamide
PubChem CID90655712
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name2-(4-carbamimidoylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C2Cc3ccc(/C(N)=N/[H])cc3S2(=O)=O)cc1
InChIInChI=1S/C16H16N4O2S/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)23(13,21)22/h1-6,8,13H,7H2,(H3,17,18)(H3,19,20)
InChIKeyIKDPZACEIQTRFU-UHFFFAOYSA-N
XLogP1.33
TPSA133.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Biphenyl-3-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21057162
4-(4''-Methyl-biphenyl-3-sulfonyl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 21886276
2-(4-Carbamimidoylphenyl)-1,1-dioxo-2,3-dihydrobenzothiophene-5-carboxamidine
CID 3010574
2-(4-Carbamimidoylphenyl)-1,1-dioxo-1-benzothiophene-6-carboximidamide
CID 90655705
2-(4-Carbamimidoylphenyl)-1,1-dioxo-benzothiophene-5-carboxamidine
CID 3010573
3-(2-Phenylphenyl)sulfonylthiophene-2-carboximidamide
CID 90751890
4-[5-(4-Carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide
CID 44573481
3-(Benzenesulfonylmethyl)benzenecarboximidamide
CID 12329282
4-(Benzenesulfonylmethyl)benzenecarboximidamide
CID 12329292
4-[(4-Methylphenyl)sulfonylmethyl]benzenecarboximidamide
CID 12329294
4-[3-(2-Methylphenyl)phenyl]sulfonylthiophene-2-carboximidamide
CID 21057111
4-[3-(4-Ethenylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
CID 21886473

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboximidamide?
The IUPAC name of 2-(4-carbamimidoylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboximidamide (CID 90655712) is 2-(4-carbamimidoylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboximidamide.
What is the SMILES notation for 2-(4-carbamimidoylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboximidamide?
The canonical SMILES for 2-(4-carbamimidoylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboximidamide is [H]/N=C(\N)c1ccc(C2Cc3ccc(/C(N)=N/[H])cc3S2(=O)=O)cc1.
What is the InChIKey of 2-(4-carbamimidoylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboximidamide?
The InChIKey is IKDPZACEIQTRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)23(13,21)22/h1-6,8,13H,7H2,(H3,17,18)(H3,19,20).
What are the key properties of 2-(4-carbamimidoylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboximidamide?
2-(4-carbamimidoylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboximidamide has a molecular weight of 328.40 g/mol, XLogP of 1.33, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboximidamide is sourced from PubChem (CID 90655712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).