4-(5-chlorothiophen-2-yl)-3-methyl-2-oxoimidazolidine-1-carbonitrile

C9H8ClN3OS — CID 116982351

IUPAC4-(5-chlorothiophen-2-yl)-3-methyl-2-oxoimidazolidine-1-carbonitrile
SMILESCN1C(=O)N(C#N)CC1c1ccc(Cl)s1
InChIInChI=1S/C9H8ClN3OS/c1-12-6(4-13(5-11)9(12)14)7-2-3-8(10)15-7/h2-3,6H,4H2,1H3
InChIKeyHMHQBERQGGAHSM-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.29
Rot. Bonds1

About 4-(5-chlorothiophen-2-yl)-3-methyl-2-oxoimidazolidine-1-carbonitrile

4-(5-chlorothiophen-2-yl)-3-methyl-2-oxoimidazolidine-1-carbonitrile (PubChem CID 116982351) has the molecular formula C9H8ClN3OS and a molecular weight of 241.70 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-3-methyl-2-oxoimidazolidine-1-carbonitrile.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-3-methyl-2-oxoimidazolidine-1-carbonitrile
PubChem CID116982351
Molecular FormulaC9H8ClN3OS
Molecular Weight241.70 g/mol
Exact Mass241.01
IUPAC Name4-(5-chlorothiophen-2-yl)-3-methyl-2-oxoimidazolidine-1-carbonitrile
SMILESCN1C(=O)N(C#N)CC1c1ccc(Cl)s1
InChIInChI=1S/C9H8ClN3OS/c1-12-6(4-13(5-11)9(12)14)7-2-3-8(10)15-7/h2-3,6H,4H2,1H3
InChIKeyHMHQBERQGGAHSM-UHFFFAOYSA-N
XLogP2.29
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[1-(5-Chlorothiophen-2-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 45814262
1-[1-[(5-Chlorothiophen-2-yl)methyl]piperidin-4-yl]-3-ethylimidazolidin-2-one
CID 53618153
1-[1-[(5-Chlorothiophen-2-yl)methyl]piperidin-4-yl]-3-methylimidazolidin-2-one
CID 72142253
1-[2-[1-(5-Chlorothiophen-2-yl)ethylamino]acetyl]imidazolidin-2-one
CID 75504698
1-[1-(5-Chlorothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47228073
1-[(5-Chlorothiophen-2-yl)methyl]-3-(3,3-difluorobutan-2-yl)-1-methylurea
CID 126814774
1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]urea
CID 126819557
3-[[(5-Chlorothiophen-2-yl)methyl-methylamino]methyl]-4-methyl-1,3-thiazol-2-one
CID 8897175
1-[[(5-Chlorothiophen-2-yl)methyl-ethylamino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9279519
1-[[(5-Chlorothiophen-2-yl)methyl-ethylamino]methyl]-3-cyclopentylimidazolidine-2,4,5-trione
CID 17424587
1-[(5-Chlorothiophen-2-yl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 45677298
1-[(5-Chlorothiophen-2-yl)methyl]-3-propan-2-ylurea
CID 23548649

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-3-methyl-2-oxoimidazolidine-1-carbonitrile?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-3-methyl-2-oxoimidazolidine-1-carbonitrile (CID 116982351) is 4-(5-chlorothiophen-2-yl)-3-methyl-2-oxoimidazolidine-1-carbonitrile.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-3-methyl-2-oxoimidazolidine-1-carbonitrile?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-3-methyl-2-oxoimidazolidine-1-carbonitrile is CN1C(=O)N(C#N)CC1c1ccc(Cl)s1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-3-methyl-2-oxoimidazolidine-1-carbonitrile?
The InChIKey is HMHQBERQGGAHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3OS/c1-12-6(4-13(5-11)9(12)14)7-2-3-8(10)15-7/h2-3,6H,4H2,1H3.
What are the key properties of 4-(5-chlorothiophen-2-yl)-3-methyl-2-oxoimidazolidine-1-carbonitrile?
4-(5-chlorothiophen-2-yl)-3-methyl-2-oxoimidazolidine-1-carbonitrile has a molecular weight of 241.70 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-3-methyl-2-oxoimidazolidine-1-carbonitrile is sourced from PubChem (CID 116982351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).