4-[[1-[3-(2-methylimidazol-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzonitrile

C18H17N5OS — CID 1214748

IUPAC4-[[1-[3-(2-methylimidazol-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzonitrile
SMILESCc1nccn1CCCN1C(=O)C(=Cc2ccc(C#N)cc2)NC1=S
InChIInChI=1S/C18H17N5OS/c1-13-20-7-10-22(13)8-2-9-23-17(24)16(21-18(23)25)11-14-3-5-15(12-19)6-4-14/h3-7,10-11H,2,8-9H2,1H3,(H,21,25)
InChIKeyLBBDQBVYJZTWML-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.21
Rot. Bonds5

About 4-[[1-[3-(2-methylimidazol-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzonitrile

4-[[1-[3-(2-methylimidazol-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzonitrile (PubChem CID 1214748) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 4-[[1-[3-(2-methylimidazol-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-[3-(2-methylimidazol-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzonitrile
PubChem CID1214748
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name4-[[1-[3-(2-methylimidazol-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzonitrile
SMILESCc1nccn1CCCN1C(=O)C(=Cc2ccc(C#N)cc2)NC1=S
InChIInChI=1S/C18H17N5OS/c1-13-20-7-10-22(13)8-2-9-23-17(24)16(21-18(23)25)11-14-3-5-15(12-19)6-4-14/h3-7,10-11H,2,8-9H2,1H3,(H,21,25)
InChIKeyLBBDQBVYJZTWML-UHFFFAOYSA-N
XLogP2.21
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-(2-methylimidazol-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[[1-[3-(2-methylimidazol-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzonitrile (CID 1214748) is 4-[[1-[3-(2-methylimidazol-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-[3-(2-methylimidazol-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[[1-[3-(2-methylimidazol-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzonitrile is Cc1nccn1CCCN1C(=O)C(=Cc2ccc(C#N)cc2)NC1=S.
What is the InChIKey of 4-[[1-[3-(2-methylimidazol-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzonitrile?
The InChIKey is LBBDQBVYJZTWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-13-20-7-10-22(13)8-2-9-23-17(24)16(21-18(23)25)11-14-3-5-15(12-19)6-4-14/h3-7,10-11H,2,8-9H2,1H3,(H,21,25).
What are the key properties of 4-[[1-[3-(2-methylimidazol-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzonitrile?
4-[[1-[3-(2-methylimidazol-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzonitrile has a molecular weight of 351.44 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-(2-methylimidazol-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzonitrile is sourced from PubChem (CID 1214748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).