3-methyl-1,1-dioxo-N-[(1-propylimidazol-2-yl)methyl]thiolan-3-amine

C12H21N3O2S — CID 62957012

IUPAC3-methyl-1,1-dioxo-N-[(1-propylimidazol-2-yl)methyl]thiolan-3-amine
SMILESCCCn1ccnc1CNC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C12H21N3O2S/c1-3-6-15-7-5-13-11(15)9-14-12(2)4-8-18(16,17)10-12/h5,7,14H,3-4,6,8-10H2,1-2H3
InChIKeySORIHRJWYBLTGJ-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.96
Rot. Bonds5

About 3-methyl-1,1-dioxo-N-[(1-propylimidazol-2-yl)methyl]thiolan-3-amine

3-methyl-1,1-dioxo-N-[(1-propylimidazol-2-yl)methyl]thiolan-3-amine (PubChem CID 62957012) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-methyl-1,1-dioxo-N-[(1-propylimidazol-2-yl)methyl]thiolan-3-amine.

Molecular Properties

Compound Name3-methyl-1,1-dioxo-N-[(1-propylimidazol-2-yl)methyl]thiolan-3-amine
PubChem CID62957012
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name3-methyl-1,1-dioxo-N-[(1-propylimidazol-2-yl)methyl]thiolan-3-amine
SMILESCCCn1ccnc1CNC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C12H21N3O2S/c1-3-6-15-7-5-13-11(15)9-14-12(2)4-8-18(16,17)10-12/h5,7,14H,3-4,6,8-10H2,1-2H3
InChIKeySORIHRJWYBLTGJ-UHFFFAOYSA-N
XLogP0.96
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,1-dioxo-N-[(1-propylimidazol-2-yl)methyl]thiolan-3-amine?
The IUPAC name of 3-methyl-1,1-dioxo-N-[(1-propylimidazol-2-yl)methyl]thiolan-3-amine (CID 62957012) is 3-methyl-1,1-dioxo-N-[(1-propylimidazol-2-yl)methyl]thiolan-3-amine.
What is the SMILES notation for 3-methyl-1,1-dioxo-N-[(1-propylimidazol-2-yl)methyl]thiolan-3-amine?
The canonical SMILES for 3-methyl-1,1-dioxo-N-[(1-propylimidazol-2-yl)methyl]thiolan-3-amine is CCCn1ccnc1CNC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 3-methyl-1,1-dioxo-N-[(1-propylimidazol-2-yl)methyl]thiolan-3-amine?
The InChIKey is SORIHRJWYBLTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-3-6-15-7-5-13-11(15)9-14-12(2)4-8-18(16,17)10-12/h5,7,14H,3-4,6,8-10H2,1-2H3.
What are the key properties of 3-methyl-1,1-dioxo-N-[(1-propylimidazol-2-yl)methyl]thiolan-3-amine?
3-methyl-1,1-dioxo-N-[(1-propylimidazol-2-yl)methyl]thiolan-3-amine has a molecular weight of 271.39 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,1-dioxo-N-[(1-propylimidazol-2-yl)methyl]thiolan-3-amine is sourced from PubChem (CID 62957012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).