2,3-bis(1H-benzimidazol-2-ylsulfanyl)-1-N',4-N'-dihydroxybutanediimidamide

C18H18N8O2S2 — CID 173429813

IUPAC2,3-bis(1H-benzimidazol-2-ylsulfanyl)-1-N',4-N'-dihydroxybutanediimidamide
SMILESNC(=NO)C(Sc1nc2ccccc2[nH]1)C(Sc1nc2ccccc2[nH]1)C(N)=NO
InChIInChI=1S/C18H18N8O2S2/c19-15(25-27)13(29-17-21-9-5-1-2-6-10(9)22-17)14(16(20)26-28)30-18-23-11-7-3-4-8-12(11)24-18/h1-8,13-14,27-28H,(H2,19,25)(H2,20,26)(H,21,22)(H,23,24)
InChIKeyXKTBTLJMZYPLQJ-UHFFFAOYSA-N
MW442.53 g/mol
LogP2.55
Rot. Bonds7

About 2,3-bis(1H-benzimidazol-2-ylsulfanyl)-1-N',4-N'-dihydroxybutanediimidamide

2,3-bis(1H-benzimidazol-2-ylsulfanyl)-1-N',4-N'-dihydroxybutanediimidamide (PubChem CID 173429813) has the molecular formula C18H18N8O2S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 2,3-bis(1H-benzimidazol-2-ylsulfanyl)-1-N',4-N'-dihydroxybutanediimidamide.

Molecular Properties

Compound Name2,3-bis(1H-benzimidazol-2-ylsulfanyl)-1-N',4-N'-dihydroxybutanediimidamide
PubChem CID173429813
Molecular FormulaC18H18N8O2S2
Molecular Weight442.53 g/mol
Exact Mass442.10
IUPAC Name2,3-bis(1H-benzimidazol-2-ylsulfanyl)-1-N',4-N'-dihydroxybutanediimidamide
SMILESNC(=NO)C(Sc1nc2ccccc2[nH]1)C(Sc1nc2ccccc2[nH]1)C(N)=NO
InChIInChI=1S/C18H18N8O2S2/c19-15(25-27)13(29-17-21-9-5-1-2-6-10(9)22-17)14(16(20)26-28)30-18-23-11-7-3-4-8-12(11)24-18/h1-8,13-14,27-28H,(H2,19,25)(H2,20,26)(H,21,22)(H,23,24)
InChIKeyXKTBTLJMZYPLQJ-UHFFFAOYSA-N
XLogP2.55
TPSA174.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 52.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 175276367

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1H-benzimidazol-2-ylsulfanyl)-1-N',4-N'-dihydroxybutanediimidamide?
The IUPAC name of 2,3-bis(1H-benzimidazol-2-ylsulfanyl)-1-N',4-N'-dihydroxybutanediimidamide (CID 173429813) is 2,3-bis(1H-benzimidazol-2-ylsulfanyl)-1-N',4-N'-dihydroxybutanediimidamide.
What is the SMILES notation for 2,3-bis(1H-benzimidazol-2-ylsulfanyl)-1-N',4-N'-dihydroxybutanediimidamide?
The canonical SMILES for 2,3-bis(1H-benzimidazol-2-ylsulfanyl)-1-N',4-N'-dihydroxybutanediimidamide is NC(=NO)C(Sc1nc2ccccc2[nH]1)C(Sc1nc2ccccc2[nH]1)C(N)=NO.
What is the InChIKey of 2,3-bis(1H-benzimidazol-2-ylsulfanyl)-1-N',4-N'-dihydroxybutanediimidamide?
The InChIKey is XKTBTLJMZYPLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O2S2/c19-15(25-27)13(29-17-21-9-5-1-2-6-10(9)22-17)14(16(20)26-28)30-18-23-11-7-3-4-8-12(11)24-18/h1-8,13-14,27-28H,(H2,19,25)(H2,20,26)(H,21,22)(H,23,24).
What are the key properties of 2,3-bis(1H-benzimidazol-2-ylsulfanyl)-1-N',4-N'-dihydroxybutanediimidamide?
2,3-bis(1H-benzimidazol-2-ylsulfanyl)-1-N',4-N'-dihydroxybutanediimidamide has a molecular weight of 442.53 g/mol, XLogP of 2.55, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1H-benzimidazol-2-ylsulfanyl)-1-N',4-N'-dihydroxybutanediimidamide is sourced from PubChem (CID 173429813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).