(5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one

C14H13N3O2S — CID 56949628

IUPAC(5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(=O)N1C(=S)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C14H13N3O2S/c1-8(18)17-12(13(19)16-14(17)20)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6H2,1H3,(H,16,19,20)/t12-/m0/s1
InChIKeyDNYULDHSNOLVOZ-LBPRGKRZSA-N
MW287.34 g/mol
LogP1.34
Rot. Bonds2

About (5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one

(5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 56949628) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is (5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID56949628
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name(5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCC(=O)N1C(=S)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C14H13N3O2S/c1-8(18)17-12(13(19)16-14(17)20)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6H2,1H3,(H,16,19,20)/t12-/m0/s1
InChIKeyDNYULDHSNOLVOZ-LBPRGKRZSA-N
XLogP1.34
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
(4R)-N-ethyl-4-(1H-indol-3-ylmethyl)-2,2-dimethyl-5-oxo-1,3-oxazolidine-3-carboxamide
CID 102060674
3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 163112973
cyclopropane;5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 143030497
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
(4R)-2-acetyl-4-(1H-indol-3-ylmethyl)-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 10810180
(6S)-1-[(4-chlorophenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 53304686
(E)-N-hydroxy-3-[4-[[5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]prop-2-enamide
CID 20579458
3-ethyl-4-[2-(1H-indol-3-yl)acetyl]piperazin-2-one
CID 63600642
N-hydroxy-4-[[2-(1H-indol-3-ylmethyl)-3-oxo-2,4-dihydroquinoxalin-1-yl]methyl]benzamide
CID 73301337
N-hydroxy-4-[[(2S)-2-(1H-indol-3-ylmethyl)-3-oxo-2,4-dihydroquinoxalin-1-yl]methyl]benzamide
CID 16661457
3-benzyl-3-hydroxy-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 90443800

Frequently Asked Questions

What is the IUPAC name of (5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 56949628) is (5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one is CC(=O)N1C(=S)NC(=O)[C@@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of (5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DNYULDHSNOLVOZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-8(18)17-12(13(19)16-14(17)20)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6H2,1H3,(H,16,19,20)/t12-/m0/s1.
What are the key properties of (5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
(5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 287.34 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 56949628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).