2-benzyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one

C13H14N2OS — CID 2872116

IUPAC2-benzyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESO=C1C2CCCN2C(=S)N1Cc1ccccc1
InChIInChI=1S/C13H14N2OS/c16-12-11-7-4-8-14(11)13(17)15(12)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
InChIKeyDDNJNTTVWZXKIT-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.78
Rot. Bonds2

About 2-benzyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one

2-benzyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (PubChem CID 2872116) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-benzyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name2-benzyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
PubChem CID2872116
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name2-benzyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
SMILESO=C1C2CCCN2C(=S)N1Cc1ccccc1
InChIInChI=1S/C13H14N2OS/c16-12-11-7-4-8-14(11)13(17)15(12)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
InChIKeyDDNJNTTVWZXKIT-UHFFFAOYSA-N
XLogP1.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 2-benzyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one (CID 2872116) is 2-benzyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 2-benzyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 2-benzyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is O=C1C2CCCN2C(=S)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
The InChIKey is DDNJNTTVWZXKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c16-12-11-7-4-8-14(11)13(17)15(12)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2.
What are the key properties of 2-benzyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one?
2-benzyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one has a molecular weight of 246.33 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 2872116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).