3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride

C12H12ClN3OS — CID 91962014

IUPAC3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride
SMILESCl.O=C1C(=Cc2ccncc2)NC(=S)N1C1CC1
InChIInChI=1S/C12H11N3OS.ClH/c16-11-10(7-8-3-5-13-6-4-8)14-12(17)15(11)9-1-2-9;/h3-7,9H,1-2H2,(H,14,17);1H
InChIKeyQTJAMTSLRRNJLK-UHFFFAOYSA-N
MW281.77 g/mol
LogP1.72
Rot. Bonds2

About 3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride

3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride (PubChem CID 91962014) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride
PubChem CID91962014
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride
SMILESCl.O=C1C(=Cc2ccncc2)NC(=S)N1C1CC1
InChIInChI=1S/C12H11N3OS.ClH/c16-11-10(7-8-3-5-13-6-4-8)14-12(17)15(11)9-1-2-9;/h3-7,9H,1-2H2,(H,14,17);1H
InChIKeyQTJAMTSLRRNJLK-UHFFFAOYSA-N
XLogP1.72
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396065
(5E)-3-cyclopropyl-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19548603
(5E)-3-cyclopropyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548618
(5Z)-3-(3,3-difluorocyclobutyl)-5-(pyridin-4-ylmethylidene)imidazolidine-2,4-dione;ethane
CID 144743088
3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4114691
(5E)-3-cyclohexyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547697
(5E)-3-cyclohexyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547716
(5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548623
(5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6388755
(5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126096600
(5E)-3-cyclohexyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547690
(5E)-3-cyclopropyl-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548691

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride?
The IUPAC name of 3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride (CID 91962014) is 3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride.
What is the SMILES notation for 3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride?
The canonical SMILES for 3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride is Cl.O=C1C(=Cc2ccncc2)NC(=S)N1C1CC1.
What is the InChIKey of 3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride?
The InChIKey is QTJAMTSLRRNJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS.ClH/c16-11-10(7-8-3-5-13-6-4-8)14-12(17)15(11)9-1-2-9;/h3-7,9H,1-2H2,(H,14,17);1H.
What are the key properties of 3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride?
3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride has a molecular weight of 281.77 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride is sourced from PubChem (CID 91962014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).