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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Related Compounds

N-[(1-isobutyl-1H-imidazol-5-yl)methyl]tetrahydrothiophen-3-amine
CID 50953742
N-[(1-isobutyl-1H-imidazol-5-yl)methyl]tetrahydro-2H-thiopyran-4-amine
CID 50982954
N-{2-[5-Methyl-1-(propan-2-YL)-1H-imidazol-2-YL]ethyl}propane-1-sulfonamide
CID 91923976
N-[2-(5-Methyl-1-propyl-1H-imidazol-2-YL)ethyl]propane-1-sulfonamide
CID 91911724
(1,1-dioxidotetrahydro-3-thienyl)ethyl[(4-methyl-1H-imidazol-5-yl)methyl]amine
CID 50972783
1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-[(methylsulfonyl)methyl]piperidine
CID 77080723
4-[(1-isobutyl-1H-imidazol-5-yl)methyl]thiomorpholine 1,1-dioxide
CID 91844196
N-{2-[5-Methyl-1-(propan-2-YL)-1H-imidazol-2-YL]ethyl}ethane-1-sulfonamide
CID 124056550
N-[2-(1-Cyclobutyl-5-methyl-1H-imidazol-2-YL)ethyl]propane-2-sulfonamide
CID 124060950
N-[2-(1-Cyclobutyl-5-methyl-1H-imidazol-2-YL)ethyl]ethane-1-sulfonamide
CID 124065287
N-[2-(5-Methyl-1-propyl-1H-imidazol-2-YL)ethyl]ethane-1-sulfonamide
CID 124078812
5-[(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N,N,1-trimethylimidazol-2-amine
CID 136548920

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).