(5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one

C20H19N3OS — CID 135010401

IUPAC(5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1[C@H](Cc2ccccc2)NC(=S)N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C20H19N3OS/c24-19-18(12-14-6-2-1-3-7-14)22-20(25)23(19)11-10-15-13-21-17-9-5-4-8-16(15)17/h1-9,13,18,21H,10-12H2,(H,22,25)/t18-/m0/s1
InChIKeyMMSMYPRUZYFNFT-SFHVURJKSA-N
MW349.46 g/mol
LogP3.04
Rot. Bonds5

About (5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one

(5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 135010401) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is (5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID135010401
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name(5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1[C@H](Cc2ccccc2)NC(=S)N1CCc1c[nH]c2ccccc12
InChIInChI=1S/C20H19N3OS/c24-19-18(12-14-6-2-1-3-7-14)22-20(25)23(19)11-10-15-13-21-17-9-5-4-8-16(15)17/h1-9,13,18,21H,10-12H2,(H,22,25)/t18-/m0/s1
InChIKeyMMSMYPRUZYFNFT-SFHVURJKSA-N
XLogP3.04
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 91638714
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
(5R)-5-(1H-indol-3-ylmethyl)-3-[[4-[[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]imidazolidine-2,4-dione
CID 92535449
3-[(4R)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(3-phenylpropyl)propanamide
CID 51842013
(6S)-6-benzyl-4-[2-(1H-indol-3-yl)ethyl]piperazin-2-one
CID 137340660
(5S)-5-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one
CID 851635
3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 163112973
3-(4-fluorophenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 4614488
2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 3473430
(3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione
CID 57068910
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
2-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 91638372

Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one (CID 135010401) is (5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one is O=C1[C@H](Cc2ccccc2)NC(=S)N1CCc1c[nH]c2ccccc12.
What is the InChIKey of (5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MMSMYPRUZYFNFT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19N3OS/c24-19-18(12-14-6-2-1-3-7-14)22-20(25)23(19)11-10-15-13-21-17-9-5-4-8-16(15)17/h1-9,13,18,21H,10-12H2,(H,22,25)/t18-/m0/s1.
What are the key properties of (5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one?
(5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 349.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 135010401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).