(3aS,6aR)-4-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane

C8H16N2OS — CID 145181598

IUPAC(3aS,6aR)-4-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane
SMILESCC.CC1SC[C@@H]2NC(=O)N[C@H]12
InChIInChI=1S/C6H10N2OS.C2H6/c1-3-5-4(2-10-3)7-6(9)8-5;1-2/h3-5H,2H2,1H3,(H2,7,8,9);1-2H3/t3?,4-,5+;/m0./s1
InChIKeyCMQRHBYVSAUUDA-GGTNOVMKSA-N
MW188.30 g/mol
LogP1.20
Rot. Bonds

About (3aS,6aR)-4-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane

(3aS,6aR)-4-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane (PubChem CID 145181598) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is (3aS,6aR)-4-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane.

Molecular Properties

Compound Name(3aS,6aR)-4-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane
PubChem CID145181598
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Name(3aS,6aR)-4-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane
SMILESCC.CC1SC[C@@H]2NC(=O)N[C@H]12
InChIInChI=1S/C6H10N2OS.C2H6/c1-3-5-4(2-10-3)7-6(9)8-5;1-2/h3-5H,2H2,1H3,(H2,7,8,9);1-2H3/t3?,4-,5+;/m0./s1
InChIKeyCMQRHBYVSAUUDA-GGTNOVMKSA-N
XLogP1.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 134331944
(4S)-4-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 155307750
(3aS,4S,6aR)-4-(2-methylbutan-2-yl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 121406425
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
(3aR,4S,6aS)-4-pentyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571819
4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571824
(3aS,4S,6aR)-4-[3-(methylamino)propyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 134502130
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
(3aS,4S,6aR)-4-(6,6-dimethylheptyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 58275030
4-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-2-one
CID 91518906
(3aS,4S,6aR)-4-(5-chloropentyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 10083385

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane?
The IUPAC name of (3aS,6aR)-4-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane (CID 145181598) is (3aS,6aR)-4-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane.
What is the SMILES notation for (3aS,6aR)-4-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane?
The canonical SMILES for (3aS,6aR)-4-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane is CC.CC1SC[C@@H]2NC(=O)N[C@H]12.
What is the InChIKey of (3aS,6aR)-4-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane?
The InChIKey is CMQRHBYVSAUUDA-GGTNOVMKSA-N. The full InChI is InChI=1S/C6H10N2OS.C2H6/c1-3-5-4(2-10-3)7-6(9)8-5;1-2/h3-5H,2H2,1H3,(H2,7,8,9);1-2H3/t3?,4-,5+;/m0./s1.
What are the key properties of (3aS,6aR)-4-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane?
(3aS,6aR)-4-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane has a molecular weight of 188.30 g/mol, XLogP of 1.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;ethane is sourced from PubChem (CID 145181598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).