1-(1,1-dioxothiolan-2-yl)-N-[(3-propylimidazol-4-yl)methyl]methanamine

C12H21N3O2S — CID 81038867

IUPAC1-(1,1-dioxothiolan-2-yl)-N-[(3-propylimidazol-4-yl)methyl]methanamine
SMILESCCCn1cncc1CNCC1CCCS1(=O)=O
InChIInChI=1S/C12H21N3O2S/c1-2-5-15-10-14-8-11(15)7-13-9-12-4-3-6-18(12,16)17/h8,10,12-13H,2-7,9H2,1H3
InChIKeySDQYEIRKHMLRMK-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.96
Rot. Bonds6

About 1-(1,1-dioxothiolan-2-yl)-N-[(3-propylimidazol-4-yl)methyl]methanamine

1-(1,1-dioxothiolan-2-yl)-N-[(3-propylimidazol-4-yl)methyl]methanamine (PubChem CID 81038867) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-2-yl)-N-[(3-propylimidazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-2-yl)-N-[(3-propylimidazol-4-yl)methyl]methanamine
PubChem CID81038867
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-(1,1-dioxothiolan-2-yl)-N-[(3-propylimidazol-4-yl)methyl]methanamine
SMILESCCCn1cncc1CNCC1CCCS1(=O)=O
InChIInChI=1S/C12H21N3O2S/c1-2-5-15-10-14-8-11(15)7-13-9-12-4-3-6-18(12,16)17/h8,10,12-13H,2-7,9H2,1H3
InChIKeySDQYEIRKHMLRMK-UHFFFAOYSA-N
XLogP0.96
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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 1-(1,1-dioxothiolan-2-yl)-N-[(3-propylimidazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(3-propylimidazol-4-yl)methyl]methanamine (CID 81038867) is 1-(1,1-dioxothiolan-2-yl)-N-[(3-propylimidazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-2-yl)-N-[(3-propylimidazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-2-yl)-N-[(3-propylimidazol-4-yl)methyl]methanamine is CCCn1cncc1CNCC1CCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothiolan-2-yl)-N-[(3-propylimidazol-4-yl)methyl]methanamine?
The InChIKey is SDQYEIRKHMLRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-2-5-15-10-14-8-11(15)7-13-9-12-4-3-6-18(12,16)17/h8,10,12-13H,2-7,9H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-2-yl)-N-[(3-propylimidazol-4-yl)methyl]methanamine?
1-(1,1-dioxothiolan-2-yl)-N-[(3-propylimidazol-4-yl)methyl]methanamine has a molecular weight of 271.39 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-2-yl)-N-[(3-propylimidazol-4-yl)methyl]methanamine is sourced from PubChem (CID 81038867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).