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

C10H17N3O2S — CID 43663771

IUPACN-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothian-4-amine
SMILESCc1[nH]ncc1CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H17N3O2S/c1-8-9(7-12-13-8)6-11-10-2-4-16(14,15)5-3-10/h7,10-11H,2-6H2,1H3,(H,12,13)
InChIKeyBHDXYOGKTYDXEL-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.38
Rot. Bonds3

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

N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothian-4-amine (PubChem CID 43663771) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothian-4-amine
PubChem CID43663771
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothian-4-amine
SMILESCc1[nH]ncc1CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H17N3O2S/c1-8-9(7-12-13-8)6-11-10-2-4-16(14,15)5-3-10/h7,10-11H,2-6H2,1H3,(H,12,13)
InChIKeyBHDXYOGKTYDXEL-UHFFFAOYSA-N
XLogP0.38
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.38
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-dioxothian-4-amine?
The IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothian-4-amine (CID 43663771) is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothian-4-amine is Cc1[nH]ncc1CNC1CCS(=O)(=O)CC1.
What is the InChIKey of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothian-4-amine?
The InChIKey is BHDXYOGKTYDXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-8-9(7-12-13-8)6-11-10-2-4-16(14,15)5-3-10/h7,10-11H,2-6H2,1H3,(H,12,13).
What are the key properties of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothian-4-amine?
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothian-4-amine has a molecular weight of 243.33 g/mol, XLogP of 0.38, 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-dioxothian-4-amine is sourced from PubChem (CID 43663771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).