[5-(thian-4-yl)-1H-pyrazol-4-yl]methanamine

C9H15N3S — CID 105451048

IUPAC[5-(thian-4-yl)-1H-pyrazol-4-yl]methanamine
SMILESNCc1cn[nH]c1C1CCSCC1
InChIInChI=1S/C9H15N3S/c10-5-8-6-11-12-9(8)7-1-3-13-4-2-7/h6-7H,1-5,10H2,(H,11,12)
InChIKeyDGLXZPIECTWZJO-UHFFFAOYSA-N
MW197.31 g/mol
LogP1.48
Rot. Bonds2

About [5-(thian-4-yl)-1H-pyrazol-4-yl]methanamine

[5-(thian-4-yl)-1H-pyrazol-4-yl]methanamine (PubChem CID 105451048) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is [5-(thian-4-yl)-1H-pyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-(thian-4-yl)-1H-pyrazol-4-yl]methanamine
PubChem CID105451048
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name[5-(thian-4-yl)-1H-pyrazol-4-yl]methanamine
SMILESNCc1cn[nH]c1C1CCSCC1
InChIInChI=1S/C9H15N3S/c10-5-8-6-11-12-9(8)7-1-3-13-4-2-7/h6-7H,1-5,10H2,(H,11,12)
InChIKeyDGLXZPIECTWZJO-UHFFFAOYSA-N
XLogP1.48
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(thian-4-yl)-1H-pyrazol-4-yl]methanamine?
The IUPAC name of [5-(thian-4-yl)-1H-pyrazol-4-yl]methanamine (CID 105451048) is [5-(thian-4-yl)-1H-pyrazol-4-yl]methanamine.
What is the SMILES notation for [5-(thian-4-yl)-1H-pyrazol-4-yl]methanamine?
The canonical SMILES for [5-(thian-4-yl)-1H-pyrazol-4-yl]methanamine is NCc1cn[nH]c1C1CCSCC1.
What is the InChIKey of [5-(thian-4-yl)-1H-pyrazol-4-yl]methanamine?
The InChIKey is DGLXZPIECTWZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c10-5-8-6-11-12-9(8)7-1-3-13-4-2-7/h6-7H,1-5,10H2,(H,11,12).
What are the key properties of [5-(thian-4-yl)-1H-pyrazol-4-yl]methanamine?
[5-(thian-4-yl)-1H-pyrazol-4-yl]methanamine has a molecular weight of 197.31 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(thian-4-yl)-1H-pyrazol-4-yl]methanamine is sourced from PubChem (CID 105451048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).