(3Z)-3-(3-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)imino-1H-indol-2-one

C17H18N4O2S — CID 162639351

IUPAC(3Z)-3-(3-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)imino-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=N/N1C(=O)CN(C2CCCCC2)C1=S
InChIInChI=1S/C17H18N4O2S/c22-14-10-20(11-6-2-1-3-7-11)17(24)21(14)19-15-12-8-4-5-9-13(12)18-16(15)23/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,19,23)
InChIKeyMPCKADWORBMBGQ-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.10
Rot. Bonds2

About (3Z)-3-(3-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)imino-1H-indol-2-one

(3Z)-3-(3-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)imino-1H-indol-2-one (PubChem CID 162639351) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is (3Z)-3-(3-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)imino-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-(3-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)imino-1H-indol-2-one
PubChem CID162639351
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name(3Z)-3-(3-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)imino-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=N/N1C(=O)CN(C2CCCCC2)C1=S
InChIInChI=1S/C17H18N4O2S/c22-14-10-20(11-6-2-1-3-7-11)17(24)21(14)19-15-12-8-4-5-9-13(12)18-16(15)23/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,19,23)
InChIKeyMPCKADWORBMBGQ-UHFFFAOYSA-N
XLogP2.10
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(3-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)imino-1H-indol-2-one?
The IUPAC name of (3Z)-3-(3-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)imino-1H-indol-2-one (CID 162639351) is (3Z)-3-(3-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)imino-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-(3-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)imino-1H-indol-2-one?
The canonical SMILES for (3Z)-3-(3-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)imino-1H-indol-2-one is O=C1Nc2ccccc2/C1=N/N1C(=O)CN(C2CCCCC2)C1=S.
What is the InChIKey of (3Z)-3-(3-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)imino-1H-indol-2-one?
The InChIKey is MPCKADWORBMBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c22-14-10-20(11-6-2-1-3-7-11)17(24)21(14)19-15-12-8-4-5-9-13(12)18-16(15)23/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,19,23).
What are the key properties of (3Z)-3-(3-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)imino-1H-indol-2-one?
(3Z)-3-(3-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)imino-1H-indol-2-one has a molecular weight of 342.42 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(3-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)imino-1H-indol-2-one is sourced from PubChem (CID 162639351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).