4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)naphthalene-1-carbonitrile

C19H13N3OS — CID 129299370

IUPAC4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)naphthalene-1-carbonitrile
SMILESCOc1ccc2c(c1)[nH]c(=S)n2-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C19H13N3OS/c1-23-13-7-9-18-16(10-13)21-19(24)22(18)17-8-6-12(11-20)14-4-2-3-5-15(14)17/h2-10H,1H3,(H,21,24)
InChIKeyRUUAIQOEIIISDP-UHFFFAOYSA-N
MW331.40 g/mol
LogP4.72
Rot. Bonds2

About 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)naphthalene-1-carbonitrile

4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)naphthalene-1-carbonitrile (PubChem CID 129299370) has the molecular formula C19H13N3OS and a molecular weight of 331.40 g/mol. Its IUPAC name is 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)naphthalene-1-carbonitrile
PubChem CID129299370
Molecular FormulaC19H13N3OS
Molecular Weight331.40 g/mol
Exact Mass331.08
IUPAC Name4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)naphthalene-1-carbonitrile
SMILESCOc1ccc2c(c1)[nH]c(=S)n2-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C19H13N3OS/c1-23-13-7-9-18-16(10-13)21-19(24)22(18)17-8-6-12(11-20)14-4-2-3-5-15(14)17/h2-10H,1H3,(H,21,24)
InChIKeyRUUAIQOEIIISDP-UHFFFAOYSA-N
XLogP4.72
TPSA53.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)naphthalene-1-carbonitrile?
The IUPAC name of 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)naphthalene-1-carbonitrile (CID 129299370) is 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)naphthalene-1-carbonitrile.
What is the SMILES notation for 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)naphthalene-1-carbonitrile?
The canonical SMILES for 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)naphthalene-1-carbonitrile is COc1ccc2c(c1)[nH]c(=S)n2-c1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)naphthalene-1-carbonitrile?
The InChIKey is RUUAIQOEIIISDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3OS/c1-23-13-7-9-18-16(10-13)21-19(24)22(18)17-8-6-12(11-20)14-4-2-3-5-15(14)17/h2-10H,1H3,(H,21,24).
What are the key properties of 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)naphthalene-1-carbonitrile?
4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)naphthalene-1-carbonitrile has a molecular weight of 331.40 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)naphthalene-1-carbonitrile is sourced from PubChem (CID 129299370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).