N-(1H-imidazol-2-ylmethyl)-1,1-dioxothian-3-amine

C9H15N3O2S — CID 63922123

IUPACN-(1H-imidazol-2-ylmethyl)-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCc2ncc[nH]2)C1
InChIInChI=1S/C9H15N3O2S/c13-15(14)5-1-2-8(7-15)12-6-9-10-3-4-11-9/h3-4,8,12H,1-2,5-7H2,(H,10,11)
InChIKeyZFZNEDJOGTULMQ-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.08
Rot. Bonds3

About N-(1H-imidazol-2-ylmethyl)-1,1-dioxothian-3-amine

N-(1H-imidazol-2-ylmethyl)-1,1-dioxothian-3-amine (PubChem CID 63922123) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-1,1-dioxothian-3-amine
PubChem CID63922123
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC NameN-(1H-imidazol-2-ylmethyl)-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCc2ncc[nH]2)C1
InChIInChI=1S/C9H15N3O2S/c13-15(14)5-1-2-8(7-15)12-6-9-10-3-4-11-9/h3-4,8,12H,1-2,5-7H2,(H,10,11)
InChIKeyZFZNEDJOGTULMQ-UHFFFAOYSA-N
XLogP0.08
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-1,1-dioxothian-3-amine (CID 63922123) is N-(1H-imidazol-2-ylmethyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-1,1-dioxothian-3-amine is O=S1(=O)CCCC(NCc2ncc[nH]2)C1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-1,1-dioxothian-3-amine?
The InChIKey is ZFZNEDJOGTULMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c13-15(14)5-1-2-8(7-15)12-6-9-10-3-4-11-9/h3-4,8,12H,1-2,5-7H2,(H,10,11).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-1,1-dioxothian-3-amine?
N-(1H-imidazol-2-ylmethyl)-1,1-dioxothian-3-amine has a molecular weight of 229.30 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 63922123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).