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

C11H17N3O2S — CID 66164257

IUPACN-[(3-cyclopropylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2cncn2C2CC2)C1
InChIInChI=1S/C11H17N3O2S/c15-17(16)4-3-9(7-17)13-6-11-5-12-8-14(11)10-1-2-10/h5,8-10,13H,1-4,6-7H2
InChIKeyMHFKXLPRSXIXQW-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.49
Rot. Bonds4

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

N-[(3-cyclopropylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 66164257) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is N-[(3-cyclopropylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(3-cyclopropylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID66164257
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC NameN-[(3-cyclopropylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2cncn2C2CC2)C1
InChIInChI=1S/C11H17N3O2S/c15-17(16)4-3-9(7-17)13-6-11-5-12-8-14(11)10-1-2-10/h5,8-10,13H,1-4,6-7H2
InChIKeyMHFKXLPRSXIXQW-UHFFFAOYSA-N
XLogP0.49
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(3-cyclopropylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine (CID 66164257) is N-[(3-cyclopropylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(3-cyclopropylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(3-cyclopropylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCc2cncn2C2CC2)C1.
What is the InChIKey of N-[(3-cyclopropylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is MHFKXLPRSXIXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c15-17(16)4-3-9(7-17)13-6-11-5-12-8-14(11)10-1-2-10/h5,8-10,13H,1-4,6-7H2.
What are the key properties of N-[(3-cyclopropylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
N-[(3-cyclopropylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 255.34 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 66164257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).