(5Z)-3-methyl-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

C9H13N3OS — CID 101208978

IUPAC(5Z)-3-methyl-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C/N2CCCC2)NC1=S
InChIInChI=1S/C9H13N3OS/c1-11-8(13)7(10-9(11)14)6-12-4-2-3-5-12/h6H,2-5H2,1H3,(H,10,14)/b7-6-
InChIKeyBJDKJPFODVXCTP-SREVYHEPSA-N
MW211.29 g/mol
LogP0.27
Rot. Bonds1

About (5Z)-3-methyl-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

(5Z)-3-methyl-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (PubChem CID 101208978) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is (5Z)-3-methyl-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-methyl-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
PubChem CID101208978
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name(5Z)-3-methyl-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C/N2CCCC2)NC1=S
InChIInChI=1S/C9H13N3OS/c1-11-8(13)7(10-9(11)14)6-12-4-2-3-5-12/h6H,2-5H2,1H3,(H,10,14)/b7-6-
InChIKeyBJDKJPFODVXCTP-SREVYHEPSA-N
XLogP0.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.27
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

(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 5415539
(5E)-5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 17125804
(5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19287982
(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19288027
5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 71318776
(5E)-3-methyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one
CID 19287895
(5E)-3-methyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19287912
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 87468954
3-methyl-5-propan-2-ylidene-2-sulfanylideneimidazolidin-4-one
CID 21049415
5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 839833
(5Z)-2,3-dimethyl-5-(pyrrolidin-1-ylmethylidene)imidazol-4-one
CID 154700608
(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 126130328

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-methyl-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-methyl-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (CID 101208978) is (5Z)-3-methyl-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-methyl-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-methyl-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is CN1C(=O)/C(=C/N2CCCC2)NC1=S.
What is the InChIKey of (5Z)-3-methyl-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is BJDKJPFODVXCTP-SREVYHEPSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-11-8(13)7(10-9(11)14)6-12-4-2-3-5-12/h6H,2-5H2,1H3,(H,10,14)/b7-6-.
What are the key properties of (5Z)-3-methyl-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-methyl-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 211.29 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-methyl-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 101208978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).