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

C14H18N4O2S — CID 43778666

IUPAC1,1-dioxo-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]thian-4-amine
SMILESO=S1(=O)CCC(NCc2cn[nH]c2-c2cccnc2)CC1
InChIInChI=1S/C14H18N4O2S/c19-21(20)6-3-13(4-7-21)16-9-12-10-17-18-14(12)11-2-1-5-15-8-11/h1-2,5,8,10,13,16H,3-4,6-7,9H2,(H,17,18)
InChIKeyMPEFEXTYSCAYBQ-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.14
Rot. Bonds4

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

1,1-dioxo-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]thian-4-amine (PubChem CID 43778666) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1,1-dioxo-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]thian-4-amine
PubChem CID43778666
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name1,1-dioxo-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]thian-4-amine
SMILESO=S1(=O)CCC(NCc2cn[nH]c2-c2cccnc2)CC1
InChIInChI=1S/C14H18N4O2S/c19-21(20)6-3-13(4-7-21)16-9-12-10-17-18-14(12)11-2-1-5-15-8-11/h1-2,5,8,10,13,16H,3-4,6-7,9H2,(H,17,18)
InChIKeyMPEFEXTYSCAYBQ-UHFFFAOYSA-N
XLogP1.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]thian-4-amine?
The IUPAC name of 1,1-dioxo-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]thian-4-amine (CID 43778666) is 1,1-dioxo-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]thian-4-amine is O=S1(=O)CCC(NCc2cn[nH]c2-c2cccnc2)CC1.
What is the InChIKey of 1,1-dioxo-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]thian-4-amine?
The InChIKey is MPEFEXTYSCAYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c19-21(20)6-3-13(4-7-21)16-9-12-10-17-18-14(12)11-2-1-5-15-8-11/h1-2,5,8,10,13,16H,3-4,6-7,9H2,(H,17,18).
What are the key properties of 1,1-dioxo-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]thian-4-amine?
1,1-dioxo-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]thian-4-amine has a molecular weight of 306.39 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]thian-4-amine is sourced from PubChem (CID 43778666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).