(3aS,4S,6aR)-4-(2-methylbutan-2-yl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C10H18N2OS — CID 121406425

IUPAC(3aS,4S,6aR)-4-(2-methylbutan-2-yl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCCC(C)(C)[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C10H18N2OS/c1-4-10(2,3)8-7-6(5-14-8)11-9(13)12-7/h6-8H,4-5H2,1-3H3,(H2,11,12,13)/t6-,7-,8+/m0/s1
InChIKeyMRPJDKUSDFURIH-BIIVOSGPSA-N
MW214.33 g/mol
LogP1.59
Rot. Bonds2

About (3aS,4S,6aR)-4-(2-methylbutan-2-yl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

(3aS,4S,6aR)-4-(2-methylbutan-2-yl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 121406425) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-(2-methylbutan-2-yl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-(2-methylbutan-2-yl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID121406425
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name(3aS,4S,6aR)-4-(2-methylbutan-2-yl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCCC(C)(C)[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C10H18N2OS/c1-4-10(2,3)8-7-6(5-14-8)11-9(13)12-7/h6-8H,4-5H2,1-3H3,(H2,11,12,13)/t6-,7-,8+/m0/s1
InChIKeyMRPJDKUSDFURIH-BIIVOSGPSA-N
XLogP1.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-(2-methylbutan-2-yl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,4S,6aR)-4-(2-methylbutan-2-yl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 121406425) is (3aS,4S,6aR)-4-(2-methylbutan-2-yl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,4S,6aR)-4-(2-methylbutan-2-yl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,4S,6aR)-4-(2-methylbutan-2-yl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is CCC(C)(C)[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of (3aS,4S,6aR)-4-(2-methylbutan-2-yl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is MRPJDKUSDFURIH-BIIVOSGPSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-4-10(2,3)8-7-6(5-14-8)11-9(13)12-7/h6-8H,4-5H2,1-3H3,(H2,11,12,13)/t6-,7-,8+/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-(2-methylbutan-2-yl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
(3aS,4S,6aR)-4-(2-methylbutan-2-yl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 214.33 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-(2-methylbutan-2-yl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 121406425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).