4-(1-benzylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

C20H18N4O2S3 — CID 21057059

IUPAC4-(1-benzylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2ccc3c(c2)ncn3Cc2ccccc2)c(SC)s1
InChIInChI=1S/C20H18N4O2S3/c1-27-20-18(10-17(28-20)19(21)22)29(25,26)14-7-8-16-15(9-14)23-12-24(16)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H3,21,22)
InChIKeyZEZFPCHSCVGNME-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.98
Rot. Bonds6

About 4-(1-benzylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide

4-(1-benzylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 21057059) has the molecular formula C20H18N4O2S3 and a molecular weight of 442.59 g/mol. Its IUPAC name is 4-(1-benzylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-(1-benzylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID21057059
Molecular FormulaC20H18N4O2S3
Molecular Weight442.59 g/mol
Exact Mass442.06
IUPAC Name4-(1-benzylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(S(=O)(=O)c2ccc3c(c2)ncn3Cc2ccccc2)c(SC)s1
InChIInChI=1S/C20H18N4O2S3/c1-27-20-18(10-17(28-20)19(21)22)29(25,26)14-7-8-16-15(9-14)23-12-24(16)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H3,21,22)
InChIKeyZEZFPCHSCVGNME-UHFFFAOYSA-N
XLogP3.98
TPSA101.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1-benzylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-(1-benzylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide (CID 21057059) is 4-(1-benzylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-(1-benzylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-(1-benzylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2ccc3c(c2)ncn3Cc2ccccc2)c(SC)s1.
What is the InChIKey of 4-(1-benzylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is ZEZFPCHSCVGNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S3/c1-27-20-18(10-17(28-20)19(21)22)29(25,26)14-7-8-16-15(9-14)23-12-24(16)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H3,21,22).
What are the key properties of 4-(1-benzylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide?
4-(1-benzylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 442.59 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylbenzimidazol-5-yl)sulfonyl-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 21057059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).