4-methyl-3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)benzonitrile

C14H15N3S — CID 64863946

IUPAC4-methyl-3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)benzonitrile
SMILESCc1ccc(C#N)cc1-n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C14H15N3S/c1-9(2)13-8-16-14(18)17(13)12-6-11(7-15)5-4-10(12)3/h4-6,8-9H,1-3H3,(H,16,18)
InChIKeyTTZCBIXBWHSYCC-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.84
Rot. Bonds2

About 4-methyl-3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)benzonitrile

4-methyl-3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)benzonitrile (PubChem CID 64863946) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 4-methyl-3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)benzonitrile
PubChem CID64863946
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name4-methyl-3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)benzonitrile
SMILESCc1ccc(C#N)cc1-n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C14H15N3S/c1-9(2)13-8-16-14(18)17(13)12-6-11(7-15)5-4-10(12)3/h4-6,8-9H,1-3H3,(H,16,18)
InChIKeyTTZCBIXBWHSYCC-UHFFFAOYSA-N
XLogP3.84
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)benzonitrile?
The IUPAC name of 4-methyl-3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)benzonitrile (CID 64863946) is 4-methyl-3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)benzonitrile.
What is the SMILES notation for 4-methyl-3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)benzonitrile?
The canonical SMILES for 4-methyl-3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)benzonitrile is Cc1ccc(C#N)cc1-n1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 4-methyl-3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)benzonitrile?
The InChIKey is TTZCBIXBWHSYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-9(2)13-8-16-14(18)17(13)12-6-11(7-15)5-4-10(12)3/h4-6,8-9H,1-3H3,(H,16,18).
What are the key properties of 4-methyl-3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)benzonitrile?
4-methyl-3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)benzonitrile has a molecular weight of 257.36 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)benzonitrile is sourced from PubChem (CID 64863946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).