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

C28H26N6S — CID 164611060

IUPAC4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-propan-2-ylbenzimidazol-5-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc3c(c2)nc(-c2ccc(-c4ccc(/C(N)=N/[H])cc4)s2)n3C(C)C)cc1
InChIInChI=1S/C28H26N6S/c1-16(2)34-23-12-11-21(17-3-7-19(8-4-17)26(29)30)15-22(23)33-28(34)25-14-13-24(35-25)18-5-9-20(10-6-18)27(31)32/h3-16H,1-2H3,(H3,29,30)(H3,31,32)
InChIKeyMVEVSECUKGFJDZ-UHFFFAOYSA-N
MW478.63 g/mol
LogP6.25
Rot. Bonds6

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

4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-propan-2-ylbenzimidazol-5-yl]benzenecarboximidamide (PubChem CID 164611060) has the molecular formula C28H26N6S and a molecular weight of 478.63 g/mol. Its IUPAC name is 4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-propan-2-ylbenzimidazol-5-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-propan-2-ylbenzimidazol-5-yl]benzenecarboximidamide
PubChem CID164611060
Molecular FormulaC28H26N6S
Molecular Weight478.63 g/mol
Exact Mass478.19
IUPAC Name4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-propan-2-ylbenzimidazol-5-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc3c(c2)nc(-c2ccc(-c4ccc(/C(N)=N/[H])cc4)s2)n3C(C)C)cc1
InChIInChI=1S/C28H26N6S/c1-16(2)34-23-12-11-21(17-3-7-19(8-4-17)26(29)30)15-22(23)33-28(34)25-14-13-24(35-25)18-5-9-20(10-6-18)27(31)32/h3-16H,1-2H3,(H3,29,30)(H3,31,32)
InChIKeyMVEVSECUKGFJDZ-UHFFFAOYSA-N
XLogP6.25
TPSA117.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 56.25
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-propan-2-ylbenzimidazol-5-yl]benzenecarboximidamide?
The IUPAC name of 4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-propan-2-ylbenzimidazol-5-yl]benzenecarboximidamide (CID 164611060) is 4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-propan-2-ylbenzimidazol-5-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-propan-2-ylbenzimidazol-5-yl]benzenecarboximidamide?
The canonical SMILES for 4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-propan-2-ylbenzimidazol-5-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2ccc3c(c2)nc(-c2ccc(-c4ccc(/C(N)=N/[H])cc4)s2)n3C(C)C)cc1.
What is the InChIKey of 4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-propan-2-ylbenzimidazol-5-yl]benzenecarboximidamide?
The InChIKey is MVEVSECUKGFJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6S/c1-16(2)34-23-12-11-21(17-3-7-19(8-4-17)26(29)30)15-22(23)33-28(34)25-14-13-24(35-25)18-5-9-20(10-6-18)27(31)32/h3-16H,1-2H3,(H3,29,30)(H3,31,32).
What are the key properties of 4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-propan-2-ylbenzimidazol-5-yl]benzenecarboximidamide?
4-[2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1-propan-2-ylbenzimidazol-5-yl]benzenecarboximidamide has a molecular weight of 478.63 g/mol, XLogP of 6.25, 6 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-propan-2-ylbenzimidazol-5-yl]benzenecarboximidamide is sourced from PubChem (CID 164611060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).