1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine

C9H15N3O2S — CID 63924406

IUPAC1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine
SMILESO=S1(=O)CCCC(NCc2cn[nH]c2)C1
InChIInChI=1S/C9H15N3O2S/c13-15(14)3-1-2-9(7-15)10-4-8-5-11-12-6-8/h5-6,9-10H,1-4,7H2,(H,11,12)
InChIKeyBTCUBSMGXGXOIP-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.08
Rot. Bonds3

About 1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine

1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine (PubChem CID 63924406) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine
PubChem CID63924406
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine
SMILESO=S1(=O)CCCC(NCc2cn[nH]c2)C1
InChIInChI=1S/C9H15N3O2S/c13-15(14)3-1-2-9(7-15)10-4-8-5-11-12-6-8/h5-6,9-10H,1-4,7H2,(H,11,12)
InChIKeyBTCUBSMGXGXOIP-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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Related Compounds

N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine
CID 63922530
N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine
CID 104796937
N-(1H-pyrazol-4-ylmethyl)azepan-4-amine
CID 103981696
N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115767964
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284
N-(1H-imidazol-2-ylmethyl)-1,1-dioxothian-3-amine
CID 63922123
4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile
CID 63924600
1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine
CID 63923324
N-[(6-methyl-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 62996716
1-ethyl-N-(1H-pyrazol-4-ylmethyl)azepan-4-amine
CID 65073278
1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine
CID 66416465

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine?
The IUPAC name of 1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine (CID 63924406) is 1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine?
The canonical SMILES for 1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine is O=S1(=O)CCCC(NCc2cn[nH]c2)C1.
What is the InChIKey of 1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine?
The InChIKey is BTCUBSMGXGXOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c13-15(14)3-1-2-9(7-15)10-4-8-5-11-12-6-8/h5-6,9-10H,1-4,7H2,(H,11,12).
What are the key properties of 1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine?
1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-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 1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine is sourced from PubChem (CID 63924406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).