4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-methylbenzimidazol-5-yl]benzenecarboximidamide

C26H22N6S — CID 138556048

IUPAC4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-methylbenzimidazol-5-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc3c(c2)nc(-c2ccc(-c4ccc(/C(N)=N/[H])cc4)s2)n3C)cc1
InChIInChI=1S/C26H22N6S/c1-32-21-11-10-19(15-2-6-17(7-3-15)24(27)28)14-20(21)31-26(32)23-13-12-22(33-23)16-4-8-18(9-5-16)25(29)30/h2-14H,1H3,(H3,27,28)(H3,29,30)
InChIKeyVXKYAQDFRKKEOR-UHFFFAOYSA-N
MW450.57 g/mol
LogP5.20
Rot. Bonds5

About 4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-methylbenzimidazol-5-yl]benzenecarboximidamide

4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-methylbenzimidazol-5-yl]benzenecarboximidamide (PubChem CID 138556048) has the molecular formula C26H22N6S and a molecular weight of 450.57 g/mol. Its IUPAC name is 4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-methylbenzimidazol-5-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-methylbenzimidazol-5-yl]benzenecarboximidamide
PubChem CID138556048
Molecular FormulaC26H22N6S
Molecular Weight450.57 g/mol
Exact Mass450.16
IUPAC Name4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-methylbenzimidazol-5-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc3c(c2)nc(-c2ccc(-c4ccc(/C(N)=N/[H])cc4)s2)n3C)cc1
InChIInChI=1S/C26H22N6S/c1-32-21-11-10-19(15-2-6-17(7-3-15)24(27)28)14-20(21)31-26(32)23-13-12-22(33-23)16-4-8-18(9-5-16)25(29)30/h2-14H,1H3,(H3,27,28)(H3,29,30)
InChIKeyVXKYAQDFRKKEOR-UHFFFAOYSA-N
XLogP5.20
TPSA117.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 55.20
H-Bond Donors ≤ 54
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-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-methylbenzimidazol-5-yl]benzenecarboximidamide?
The IUPAC name of 4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-methylbenzimidazol-5-yl]benzenecarboximidamide (CID 138556048) is 4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-methylbenzimidazol-5-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-methylbenzimidazol-5-yl]benzenecarboximidamide?
The canonical SMILES for 4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-methylbenzimidazol-5-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2ccc3c(c2)nc(-c2ccc(-c4ccc(/C(N)=N/[H])cc4)s2)n3C)cc1.
What is the InChIKey of 4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-methylbenzimidazol-5-yl]benzenecarboximidamide?
The InChIKey is VXKYAQDFRKKEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6S/c1-32-21-11-10-19(15-2-6-17(7-3-15)24(27)28)14-20(21)31-26(32)23-13-12-22(33-23)16-4-8-18(9-5-16)25(29)30/h2-14H,1H3,(H3,27,28)(H3,29,30).
What are the key properties of 4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-methylbenzimidazol-5-yl]benzenecarboximidamide?
4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-methylbenzimidazol-5-yl]benzenecarboximidamide has a molecular weight of 450.57 g/mol, XLogP of 5.20, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-methylbenzimidazol-5-yl]benzenecarboximidamide is sourced from PubChem (CID 138556048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).