2-benzylsulfanyl-N-(diaminomethylidene)-6-methylsulfonyl-1H-benzimidazole-4-carboxamide;hydrochloride

C17H18ClN5O3S2 — CID 22097864

IUPAC2-benzylsulfanyl-N-(diaminomethylidene)-6-methylsulfonyl-1H-benzimidazole-4-carboxamide;hydrochloride
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c2nc(SCc3ccccc3)[nH]c2c1.Cl
InChIInChI=1S/C17H17N5O3S2.ClH/c1-27(24,25)11-7-12(15(23)22-16(18)19)14-13(8-11)20-17(21-14)26-9-10-5-3-2-4-6-10;/h2-8H,9H2,1H3,(H,20,21)(H4,18,19,22,23);1H
InChIKeyYQEGRSOTMYUMMG-UHFFFAOYSA-N
MW439.95 g/mol
LogP2.09
Rot. Bonds5

About 2-benzylsulfanyl-N-(diaminomethylidene)-6-methylsulfonyl-1H-benzimidazole-4-carboxamide;hydrochloride

2-benzylsulfanyl-N-(diaminomethylidene)-6-methylsulfonyl-1H-benzimidazole-4-carboxamide;hydrochloride (PubChem CID 22097864) has the molecular formula C17H18ClN5O3S2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(diaminomethylidene)-6-methylsulfonyl-1H-benzimidazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(diaminomethylidene)-6-methylsulfonyl-1H-benzimidazole-4-carboxamide;hydrochloride
PubChem CID22097864
Molecular FormulaC17H18ClN5O3S2
Molecular Weight439.95 g/mol
Exact Mass439.05
IUPAC Name2-benzylsulfanyl-N-(diaminomethylidene)-6-methylsulfonyl-1H-benzimidazole-4-carboxamide;hydrochloride
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c2nc(SCc3ccccc3)[nH]c2c1.Cl
InChIInChI=1S/C17H17N5O3S2.ClH/c1-27(24,25)11-7-12(15(23)22-16(18)19)14-13(8-11)20-17(21-14)26-9-10-5-3-2-4-6-10;/h2-8H,9H2,1H3,(H,20,21)(H4,18,19,22,23);1H
InChIKeyYQEGRSOTMYUMMG-UHFFFAOYSA-N
XLogP2.09
TPSA144.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 52.09
H-Bond Donors ≤ 53
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 2-benzylsulfanyl-N-(diaminomethylidene)-6-methylsulfonyl-1H-benzimidazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-benzylsulfanyl-N-(diaminomethylidene)-6-methylsulfonyl-1H-benzimidazole-4-carboxamide;hydrochloride (CID 22097864) is 2-benzylsulfanyl-N-(diaminomethylidene)-6-methylsulfonyl-1H-benzimidazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-benzylsulfanyl-N-(diaminomethylidene)-6-methylsulfonyl-1H-benzimidazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-benzylsulfanyl-N-(diaminomethylidene)-6-methylsulfonyl-1H-benzimidazole-4-carboxamide;hydrochloride is CS(=O)(=O)c1cc(C(=O)N=C(N)N)c2nc(SCc3ccccc3)[nH]c2c1.Cl.
What is the InChIKey of 2-benzylsulfanyl-N-(diaminomethylidene)-6-methylsulfonyl-1H-benzimidazole-4-carboxamide;hydrochloride?
The InChIKey is YQEGRSOTMYUMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2.ClH/c1-27(24,25)11-7-12(15(23)22-16(18)19)14-13(8-11)20-17(21-14)26-9-10-5-3-2-4-6-10;/h2-8H,9H2,1H3,(H,20,21)(H4,18,19,22,23);1H.
What are the key properties of 2-benzylsulfanyl-N-(diaminomethylidene)-6-methylsulfonyl-1H-benzimidazole-4-carboxamide;hydrochloride?
2-benzylsulfanyl-N-(diaminomethylidene)-6-methylsulfonyl-1H-benzimidazole-4-carboxamide;hydrochloride has a molecular weight of 439.95 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(diaminomethylidene)-6-methylsulfonyl-1H-benzimidazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 22097864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).