(3aS,6aR)-4-(2-hydroxyethyl)-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one

C6H10N4O2S — CID 1239004

IUPAC(3aS,6aR)-4-(2-hydroxyethyl)-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one
SMILESO=C1N[C@@H]2NC(=S)N[C@H]2N1CCO
InChIInChI=1S/C6H10N4O2S/c11-2-1-10-4-3(8-6(10)12)7-5(13)9-4/h3-4,11H,1-2H2,(H,8,12)(H2,7,9,13)/t3-,4-/m0/s1
InChIKeyTXVGNHQWCDVSCI-IMJSIDKUSA-N
MW202.24 g/mol
LogP-1.87
Rot. Bonds2

About (3aS,6aR)-4-(2-hydroxyethyl)-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one

(3aS,6aR)-4-(2-hydroxyethyl)-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one (PubChem CID 1239004) has the molecular formula C6H10N4O2S and a molecular weight of 202.24 g/mol. Its IUPAC name is (3aS,6aR)-4-(2-hydroxyethyl)-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one.

Molecular Properties

Compound Name(3aS,6aR)-4-(2-hydroxyethyl)-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one
PubChem CID1239004
Molecular FormulaC6H10N4O2S
Molecular Weight202.24 g/mol
Exact Mass202.05
IUPAC Name(3aS,6aR)-4-(2-hydroxyethyl)-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one
SMILESO=C1N[C@@H]2NC(=S)N[C@H]2N1CCO
InChIInChI=1S/C6H10N4O2S/c11-2-1-10-4-3(8-6(10)12)7-5(13)9-4/h3-4,11H,1-2H2,(H,8,12)(H2,7,9,13)/t3-,4-/m0/s1
InChIKeyTXVGNHQWCDVSCI-IMJSIDKUSA-N
XLogP-1.87
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione
CID 3828809
1-(2-hydroxyethyl)-5-thioxohexahydroimidazo[4,5-d]imidazol-2(1H)-one
CID 3312998
1-(2-hydroxyethyl)-3-methyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione
CID 3146916
4-(1-hydroxyethyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 18934259
(3aR,6aS)-4-(2-hydroxyethyl)-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one
CID 1239001
(3aR,6aR)-4-(2-hydroxyethyl)-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one
CID 1239002
(3aS,6aS)-4-(2-hydroxyethyl)-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one
CID 1239003
(3aR,6aR)-4-(2-hydroxyethyl)-6-methyl-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
CID 1769809
(3aS,6aR)-4-(2-hydroxyethyl)-6-methyl-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
CID 1769811
(3aR,6aS)-4-(2-hydroxyethyl)-6-methyl-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
CID 1769812
(3aS,6aS)-4-(2-hydroxyethyl)-6-methyl-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
CID 1769814
(3aR,6aR)-4-(2-hydroxyethyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 1880124

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-(2-hydroxyethyl)-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one?
The IUPAC name of (3aS,6aR)-4-(2-hydroxyethyl)-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one (CID 1239004) is (3aS,6aR)-4-(2-hydroxyethyl)-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one.
What is the SMILES notation for (3aS,6aR)-4-(2-hydroxyethyl)-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one?
The canonical SMILES for (3aS,6aR)-4-(2-hydroxyethyl)-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one is O=C1N[C@@H]2NC(=S)N[C@H]2N1CCO.
What is the InChIKey of (3aS,6aR)-4-(2-hydroxyethyl)-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one?
The InChIKey is TXVGNHQWCDVSCI-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H10N4O2S/c11-2-1-10-4-3(8-6(10)12)7-5(13)9-4/h3-4,11H,1-2H2,(H,8,12)(H2,7,9,13)/t3-,4-/m0/s1.
What are the key properties of (3aS,6aR)-4-(2-hydroxyethyl)-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one?
(3aS,6aR)-4-(2-hydroxyethyl)-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one has a molecular weight of 202.24 g/mol, XLogP of -1.87, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-(2-hydroxyethyl)-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one is sourced from PubChem (CID 1239004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).