N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]propan-1-amine

C12H21N3O2S — CID 66118920

IUPACN-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cncn1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N3O2S/c1-3-5-14-12(11-7-13-9-15(11)2)10-4-6-18(16,17)8-10/h7,9-10,12,14H,3-6,8H2,1-2H3
InChIKeyUMHJVJFAGKTSMI-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.90
Rot. Bonds5

About N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]propan-1-amine

N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]propan-1-amine (PubChem CID 66118920) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]propan-1-amine
PubChem CID66118920
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC NameN-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cncn1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N3O2S/c1-3-5-14-12(11-7-13-9-15(11)2)10-4-6-18(16,17)8-10/h7,9-10,12,14H,3-6,8H2,1-2H3
InChIKeyUMHJVJFAGKTSMI-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]propan-1-amine (CID 66118920) is N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]propan-1-amine is CCCNC(c1cncn1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]propan-1-amine?
The InChIKey is UMHJVJFAGKTSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-3-5-14-12(11-7-13-9-15(11)2)10-4-6-18(16,17)8-10/h7,9-10,12,14H,3-6,8H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]propan-1-amine?
N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]propan-1-amine has a molecular weight of 271.39 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 66118920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).