1,7-dimethyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione

C8H12N2S — CID 134374223

IUPAC1,7-dimethyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
SMILESCc1[nH]c(=S)n2c1C(C)CC2
InChIInChI=1S/C8H12N2S/c1-5-3-4-10-7(5)6(2)9-8(10)11/h5H,3-4H2,1-2H3,(H,9,11)
InChIKeySDYQGKATXUZNBC-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.36
Rot. Bonds

About 1,7-dimethyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione

1,7-dimethyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione (PubChem CID 134374223) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 1,7-dimethyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione.

Molecular Properties

Compound Name1,7-dimethyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
PubChem CID134374223
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name1,7-dimethyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
SMILESCc1[nH]c(=S)n2c1C(C)CC2
InChIInChI=1S/C8H12N2S/c1-5-3-4-10-7(5)6(2)9-8(10)11/h5H,3-4H2,1-2H3,(H,9,11)
InChIKeySDYQGKATXUZNBC-UHFFFAOYSA-N
XLogP2.36
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
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 1,7-dimethyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The IUPAC name of 1,7-dimethyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione (CID 134374223) is 1,7-dimethyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione.
What is the SMILES notation for 1,7-dimethyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The canonical SMILES for 1,7-dimethyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione is Cc1[nH]c(=S)n2c1C(C)CC2.
What is the InChIKey of 1,7-dimethyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
The InChIKey is SDYQGKATXUZNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-5-3-4-10-7(5)6(2)9-8(10)11/h5H,3-4H2,1-2H3,(H,9,11).
What are the key properties of 1,7-dimethyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione?
1,7-dimethyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione has a molecular weight of 168.26 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione is sourced from PubChem (CID 134374223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).