1,3-bis[(1-methylbenzimidazol-4-yl)sulfanyl]urea

C17H16N6OS2 — CID 87944468

IUPAC1,3-bis[(1-methylbenzimidazol-4-yl)sulfanyl]urea
SMILESCn1cnc2c(SNC(=O)NSc3cccc4c3ncn4C)cccc21
InChIInChI=1S/C17H16N6OS2/c1-22-9-18-15-11(22)5-3-7-13(15)25-20-17(24)21-26-14-8-4-6-12-16(14)19-10-23(12)2/h3-10H,1-2H3,(H2,20,21,24)
InChIKeyMIMHVTKJOONZSU-UHFFFAOYSA-N
MW384.49 g/mol
LogP3.47
Rot. Bonds4

About 1,3-bis[(1-methylbenzimidazol-4-yl)sulfanyl]urea

1,3-bis[(1-methylbenzimidazol-4-yl)sulfanyl]urea (PubChem CID 87944468) has the molecular formula C17H16N6OS2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 1,3-bis[(1-methylbenzimidazol-4-yl)sulfanyl]urea.

Molecular Properties

Compound Name1,3-bis[(1-methylbenzimidazol-4-yl)sulfanyl]urea
PubChem CID87944468
Molecular FormulaC17H16N6OS2
Molecular Weight384.49 g/mol
Exact Mass384.08
IUPAC Name1,3-bis[(1-methylbenzimidazol-4-yl)sulfanyl]urea
SMILESCn1cnc2c(SNC(=O)NSc3cccc4c3ncn4C)cccc21
InChIInChI=1S/C17H16N6OS2/c1-22-9-18-15-11(22)5-3-7-13(15)25-20-17(24)21-26-14-8-4-6-12-16(14)19-10-23(12)2/h3-10H,1-2H3,(H2,20,21,24)
InChIKeyMIMHVTKJOONZSU-UHFFFAOYSA-N
XLogP3.47
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(1-methylbenzimidazol-4-yl)sulfanyl]urea?
The IUPAC name of 1,3-bis[(1-methylbenzimidazol-4-yl)sulfanyl]urea (CID 87944468) is 1,3-bis[(1-methylbenzimidazol-4-yl)sulfanyl]urea.
What is the SMILES notation for 1,3-bis[(1-methylbenzimidazol-4-yl)sulfanyl]urea?
The canonical SMILES for 1,3-bis[(1-methylbenzimidazol-4-yl)sulfanyl]urea is Cn1cnc2c(SNC(=O)NSc3cccc4c3ncn4C)cccc21.
What is the InChIKey of 1,3-bis[(1-methylbenzimidazol-4-yl)sulfanyl]urea?
The InChIKey is MIMHVTKJOONZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS2/c1-22-9-18-15-11(22)5-3-7-13(15)25-20-17(24)21-26-14-8-4-6-12-16(14)19-10-23(12)2/h3-10H,1-2H3,(H2,20,21,24).
What are the key properties of 1,3-bis[(1-methylbenzimidazol-4-yl)sulfanyl]urea?
1,3-bis[(1-methylbenzimidazol-4-yl)sulfanyl]urea has a molecular weight of 384.49 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(1-methylbenzimidazol-4-yl)sulfanyl]urea is sourced from PubChem (CID 87944468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).