1-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]thian-4-amine

C10H17N3OS — CID 106209325

IUPAC1-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]thian-4-amine
SMILESCC(NC1CCS(=O)CC1)c1cn[nH]c1
InChIInChI=1S/C10H17N3OS/c1-8(9-6-11-12-7-9)13-10-2-4-15(14)5-3-10/h6-8,10,13H,2-5H2,1H3,(H,11,12)
InChIKeyUWHHIMWKWXXFPT-UHFFFAOYSA-N
MW227.33 g/mol
LogP0.97
Rot. Bonds3

About 1-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]thian-4-amine

1-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]thian-4-amine (PubChem CID 106209325) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 1-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]thian-4-amine.

Molecular Properties

Compound Name1-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]thian-4-amine
PubChem CID106209325
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name1-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]thian-4-amine
SMILESCC(NC1CCS(=O)CC1)c1cn[nH]c1
InChIInChI=1S/C10H17N3OS/c1-8(9-6-11-12-7-9)13-10-2-4-15(14)5-3-10/h6-8,10,13H,2-5H2,1H3,(H,11,12)
InChIKeyUWHHIMWKWXXFPT-UHFFFAOYSA-N
XLogP0.97
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(4-methylphenyl)ethyl]-1-oxothian-4-amine
CID 81349741
4-ethyl-N-[1-(1H-pyrazol-4-yl)ethyl]cyclohexan-1-amine
CID 103905109
1-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]piperidin-4-amine
CID 103905191
N-[1-(4-chlorophenyl)ethyl]-1-oxothian-4-amine
CID 54981751
N-[1-(5-fluoro-3-pyridinyl)ethyl]-1-oxothian-4-amine
CID 114080574
3,3-dimethyl-N-[1-(1H-pyrazol-4-yl)ethyl]cyclohexan-1-amine
CID 103922095
3-ethyl-N-[1-(1H-pyrazol-4-yl)ethyl]cyclohexan-1-amine
CID 103905316
N,N-dimethyl-2-[4-[1-(1H-pyrazol-4-yl)ethylamino]piperidin-1-yl]acetamide
CID 103905211
5-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]thiolan-3-amine
CID 106209176
2,2-dimethyl-N-[1-(1H-pyrazol-4-yl)ethyl]oxan-4-amine
CID 106209442
3-[1-(1H-pyrazol-4-yl)ethylamino]oxolan-2-one
CID 130619915
N-[(1S)-1-(3-methylphenyl)ethyl]-1-oxothian-4-amine
CID 81364522

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]thian-4-amine?
The IUPAC name of 1-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]thian-4-amine (CID 106209325) is 1-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]thian-4-amine.
What is the SMILES notation for 1-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]thian-4-amine?
The canonical SMILES for 1-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]thian-4-amine is CC(NC1CCS(=O)CC1)c1cn[nH]c1.
What is the InChIKey of 1-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]thian-4-amine?
The InChIKey is UWHHIMWKWXXFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-8(9-6-11-12-7-9)13-10-2-4-15(14)5-3-10/h6-8,10,13H,2-5H2,1H3,(H,11,12).
What are the key properties of 1-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]thian-4-amine?
1-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]thian-4-amine has a molecular weight of 227.33 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[1-(1H-pyrazol-4-yl)ethyl]thian-4-amine is sourced from PubChem (CID 106209325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).