(5S)-5-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one

C20H19N3OS — CID 851635

IUPAC(5S)-5-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one
SMILESC[C@H](c1ccccc1)N1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=S
InChIInChI=1S/C20H19N3OS/c1-13(14-7-3-2-4-8-14)23-19(24)18(22-20(23)25)11-15-12-21-17-10-6-5-9-16(15)17/h2-10,12-13,18,21H,11H2,1H3,(H,22,25)/t13-,18+/m1/s1
InChIKeyXFSVAHFGTTYMJE-ACJLOTCBSA-N
MW349.46 g/mol
LogP3.56
Rot. Bonds4

About (5S)-5-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one

(5S)-5-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 851635) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is (5S)-5-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5S)-5-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID851635
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name(5S)-5-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one
SMILESC[C@H](c1ccccc1)N1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=S
InChIInChI=1S/C20H19N3OS/c1-13(14-7-3-2-4-8-14)23-19(24)18(22-20(23)25)11-15-12-21-17-10-6-5-9-16(15)17/h2-10,12-13,18,21H,11H2,1H3,(H,22,25)/t13-,18+/m1/s1
InChIKeyXFSVAHFGTTYMJE-ACJLOTCBSA-N
XLogP3.56
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.56
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

3-(4-fluorophenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 4614488
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
(5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 135010401
(5R)-3-(4-chloro-3-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 7029271
(3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione
CID 57068910
N-benzhydryl-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 52506914
2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 47003741
N-benzhydryl-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 97081319
(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
cyclopropane;5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 143030497
2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 7640114

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5S)-5-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one (CID 851635) is (5S)-5-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5S)-5-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5S)-5-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one is C[C@H](c1ccccc1)N1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=S.
What is the InChIKey of (5S)-5-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XFSVAHFGTTYMJE-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-13(14-7-3-2-4-8-14)23-19(24)18(22-20(23)25)11-15-12-21-17-10-6-5-9-16(15)17/h2-10,12-13,18,21H,11H2,1H3,(H,22,25)/t13-,18+/m1/s1.
What are the key properties of (5S)-5-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one?
(5S)-5-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 349.46 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 851635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).