2-[[4-[2-(3-carbamimidoylphenyl)ethyl]phenyl]methylsulfanyl]-3H-benzimidazole-5-carboximidamide

C24H24N6S — CID 139854690

IUPAC2-[[4-[2-(3-carbamimidoylphenyl)ethyl]phenyl]methylsulfanyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1cccc(CCc2ccc(CSc3nc4ccc(/C(N)=N/[H])cc4[nH]3)cc2)c1
InChIInChI=1S/C24H24N6S/c25-22(26)18-3-1-2-16(12-18)7-4-15-5-8-17(9-6-15)14-31-24-29-20-11-10-19(23(27)28)13-21(20)30-24/h1-3,5-6,8-13H,4,7,14H2,(H3,25,26)(H3,27,28)(H,29,30)
InChIKeyNBHDZSRPPJCKAN-UHFFFAOYSA-N
MW428.57 g/mol
LogP4.21
Rot. Bonds8

About 2-[[4-[2-(3-carbamimidoylphenyl)ethyl]phenyl]methylsulfanyl]-3H-benzimidazole-5-carboximidamide

2-[[4-[2-(3-carbamimidoylphenyl)ethyl]phenyl]methylsulfanyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 139854690) has the molecular formula C24H24N6S and a molecular weight of 428.57 g/mol. Its IUPAC name is 2-[[4-[2-(3-carbamimidoylphenyl)ethyl]phenyl]methylsulfanyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[[4-[2-(3-carbamimidoylphenyl)ethyl]phenyl]methylsulfanyl]-3H-benzimidazole-5-carboximidamide
PubChem CID139854690
Molecular FormulaC24H24N6S
Molecular Weight428.57 g/mol
Exact Mass428.18
IUPAC Name2-[[4-[2-(3-carbamimidoylphenyl)ethyl]phenyl]methylsulfanyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1cccc(CCc2ccc(CSc3nc4ccc(/C(N)=N/[H])cc4[nH]3)cc2)c1
InChIInChI=1S/C24H24N6S/c25-22(26)18-3-1-2-16(12-18)7-4-15-5-8-17(9-6-15)14-31-24-29-20-11-10-19(23(27)28)13-21(20)30-24/h1-3,5-6,8-13H,4,7,14H2,(H3,25,26)(H3,27,28)(H,29,30)
InChIKeyNBHDZSRPPJCKAN-UHFFFAOYSA-N
XLogP4.21
TPSA128.42 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.21
H-Bond Donors ≤ 55
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

2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 10227902
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 62873912
4-[2-(3-phenylphenyl)ethyl]benzenecarboximidamide
CID 142648170
2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 6918212
2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049
3-[2-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide
CID 23368243
2-[(3-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-ol
CID 84617402
2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 153286784
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol
CID 139912797
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107786069
2-(4-phenylphenyl)-3H-benzimidazole-5-carboximidamide
CID 15435186
N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide
CID 54430796

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(3-carbamimidoylphenyl)ethyl]phenyl]methylsulfanyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[[4-[2-(3-carbamimidoylphenyl)ethyl]phenyl]methylsulfanyl]-3H-benzimidazole-5-carboximidamide (CID 139854690) is 2-[[4-[2-(3-carbamimidoylphenyl)ethyl]phenyl]methylsulfanyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[[4-[2-(3-carbamimidoylphenyl)ethyl]phenyl]methylsulfanyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[[4-[2-(3-carbamimidoylphenyl)ethyl]phenyl]methylsulfanyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1cccc(CCc2ccc(CSc3nc4ccc(/C(N)=N/[H])cc4[nH]3)cc2)c1.
What is the InChIKey of 2-[[4-[2-(3-carbamimidoylphenyl)ethyl]phenyl]methylsulfanyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is NBHDZSRPPJCKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6S/c25-22(26)18-3-1-2-16(12-18)7-4-15-5-8-17(9-6-15)14-31-24-29-20-11-10-19(23(27)28)13-21(20)30-24/h1-3,5-6,8-13H,4,7,14H2,(H3,25,26)(H3,27,28)(H,29,30).
What are the key properties of 2-[[4-[2-(3-carbamimidoylphenyl)ethyl]phenyl]methylsulfanyl]-3H-benzimidazole-5-carboximidamide?
2-[[4-[2-(3-carbamimidoylphenyl)ethyl]phenyl]methylsulfanyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 428.57 g/mol, XLogP of 4.21, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(3-carbamimidoylphenyl)ethyl]phenyl]methylsulfanyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 139854690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).