5-[(6-methyl-1H-indol-3-yl)methyl]-2-sulfanylideneimidazolidin-4-one

C13H13N3OS — CID 143089116

IUPAC5-[(6-methyl-1H-indol-3-yl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc2c(CC3NC(=S)NC3=O)c[nH]c2c1
InChIInChI=1S/C13H13N3OS/c1-7-2-3-9-8(6-14-10(9)4-7)5-11-12(17)16-13(18)15-11/h2-4,6,11,14H,5H2,1H3,(H2,15,16,17,18)
InChIKeyKBAANKPUBDUYGA-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.39
Rot. Bonds2

About 5-[(6-methyl-1H-indol-3-yl)methyl]-2-sulfanylideneimidazolidin-4-one

5-[(6-methyl-1H-indol-3-yl)methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 143089116) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 5-[(6-methyl-1H-indol-3-yl)methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(6-methyl-1H-indol-3-yl)methyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID143089116
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name5-[(6-methyl-1H-indol-3-yl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc2c(CC3NC(=S)NC3=O)c[nH]c2c1
InChIInChI=1S/C13H13N3OS/c1-7-2-3-9-8(6-14-10(9)4-7)5-11-12(17)16-13(18)15-11/h2-4,6,11,14H,5H2,1H3,(H2,15,16,17,18)
InChIKeyKBAANKPUBDUYGA-UHFFFAOYSA-N
XLogP1.39
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclopropane;5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 143030497
(5R)-5-[(5-methyl-1H-indol-3-yl)methyl]imidazolidine-2,4-dione
CID 121403174
2-[(6-methyl-1H-indol-3-yl)methyl]cyclopentan-1-one
CID 84625328
1-[4-[(6-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]ethanone
CID 146409555
3-(2,2-dimethylpropyl)-6-methyl-1H-indole
CID 129190941
N-methyl-1-(6-methyl-1H-indol-3-yl)methanamine
CID 68579797
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
3-(ethoxymethyl)-6-methyl-1H-indole
CID 117185692
3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-2,5-dione
CID 71317607
methyl 2-(6-methyl-1H-indol-3-yl)acetate
CID 58828790
1-(6-methyl-1H-indol-3-yl)propan-2-amine;hydrochloride
CID 117067481
(5R)-3-(4-chloro-3-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 7029271

Frequently Asked Questions

What is the IUPAC name of 5-[(6-methyl-1H-indol-3-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(6-methyl-1H-indol-3-yl)methyl]-2-sulfanylideneimidazolidin-4-one (CID 143089116) is 5-[(6-methyl-1H-indol-3-yl)methyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(6-methyl-1H-indol-3-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(6-methyl-1H-indol-3-yl)methyl]-2-sulfanylideneimidazolidin-4-one is Cc1ccc2c(CC3NC(=S)NC3=O)c[nH]c2c1.
What is the InChIKey of 5-[(6-methyl-1H-indol-3-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is KBAANKPUBDUYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-7-2-3-9-8(6-14-10(9)4-7)5-11-12(17)16-13(18)15-11/h2-4,6,11,14H,5H2,1H3,(H2,15,16,17,18).
What are the key properties of 5-[(6-methyl-1H-indol-3-yl)methyl]-2-sulfanylideneimidazolidin-4-one?
5-[(6-methyl-1H-indol-3-yl)methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 259.33 g/mol, XLogP of 1.39, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methyl-1H-indol-3-yl)methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 143089116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).