(5S)-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one

C7H13N3OS — CID 14775823

IUPAC(5S)-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one
SMILESNCCCC[C@@H]1NC(=S)NC1=O
InChIInChI=1S/C7H13N3OS/c8-4-2-1-3-5-6(11)10-7(12)9-5/h5H,1-4,8H2,(H2,9,10,11,12)/t5-/m0/s1
InChIKeyLARCJZTURNOIGG-YFKPBYRVSA-N
MW187.27 g/mol
LogP-0.51
Rot. Bonds4

About (5S)-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one

(5S)-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 14775823) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is (5S)-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5S)-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID14775823
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name(5S)-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one
SMILESNCCCC[C@@H]1NC(=S)NC1=O
InChIInChI=1S/C7H13N3OS/c8-4-2-1-3-5-6(11)10-7(12)9-5/h5H,1-4,8H2,(H2,9,10,11,12)/t5-/m0/s1
InChIKeyLARCJZTURNOIGG-YFKPBYRVSA-N
XLogP-0.51
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5S)-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one (CID 14775823) is (5S)-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5S)-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5S)-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one is NCCCC[C@@H]1NC(=S)NC1=O.
What is the InChIKey of (5S)-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LARCJZTURNOIGG-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13N3OS/c8-4-2-1-3-5-6(11)10-7(12)9-5/h5H,1-4,8H2,(H2,9,10,11,12)/t5-/m0/s1.
What are the key properties of (5S)-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one?
(5S)-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 187.27 g/mol, XLogP of -0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-aminobutyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 14775823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).