N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine

C9H15N3O2S — CID 43663443

IUPACN-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1[nH]ncc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C9H15N3O2S/c1-7-8(5-11-12-7)4-10-9-2-3-15(13,14)6-9/h5,9-10H,2-4,6H2,1H3,(H,11,12)
InChIKeyWDUCNQUQFXPXJJ-UHFFFAOYSA-N
MW229.30 g/mol
LogP-0.01
Rot. Bonds3

About N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine

N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 43663443) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID43663443
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1[nH]ncc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C9H15N3O2S/c1-7-8(5-11-12-7)4-10-9-2-3-15(13,14)6-9/h5,9-10H,2-4,6H2,1H3,(H,11,12)
InChIKeyWDUCNQUQFXPXJJ-UHFFFAOYSA-N
XLogP-0.01
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 ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine (CID 43663443) is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine is Cc1[nH]ncc1CNC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is WDUCNQUQFXPXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-7-8(5-11-12-7)4-10-9-2-3-15(13,14)6-9/h5,9-10H,2-4,6H2,1H3,(H,11,12).
What are the key properties of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 229.30 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43663443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).