[1-(thian-3-yl)pyrazol-4-yl]methanamine

C9H15N3S — CID 105451016

IUPAC[1-(thian-3-yl)pyrazol-4-yl]methanamine
SMILESNCc1cnn(C2CCCSC2)c1
InChIInChI=1S/C9H15N3S/c10-4-8-5-11-12(6-8)9-2-1-3-13-7-9/h5-6,9H,1-4,7,10H2
InChIKeyKRCWMBULCNAPTC-UHFFFAOYSA-N
MW197.31 g/mol
LogP1.41
Rot. Bonds2

About [1-(thian-3-yl)pyrazol-4-yl]methanamine

[1-(thian-3-yl)pyrazol-4-yl]methanamine (PubChem CID 105451016) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is [1-(thian-3-yl)pyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(thian-3-yl)pyrazol-4-yl]methanamine
PubChem CID105451016
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name[1-(thian-3-yl)pyrazol-4-yl]methanamine
SMILESNCc1cnn(C2CCCSC2)c1
InChIInChI=1S/C9H15N3S/c10-4-8-5-11-12(6-8)9-2-1-3-13-7-9/h5-6,9H,1-4,7,10H2
InChIKeyKRCWMBULCNAPTC-UHFFFAOYSA-N
XLogP1.41
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(thian-3-yl)pyrazol-4-yl]methanamine?
The IUPAC name of [1-(thian-3-yl)pyrazol-4-yl]methanamine (CID 105451016) is [1-(thian-3-yl)pyrazol-4-yl]methanamine.
What is the SMILES notation for [1-(thian-3-yl)pyrazol-4-yl]methanamine?
The canonical SMILES for [1-(thian-3-yl)pyrazol-4-yl]methanamine is NCc1cnn(C2CCCSC2)c1.
What is the InChIKey of [1-(thian-3-yl)pyrazol-4-yl]methanamine?
The InChIKey is KRCWMBULCNAPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c10-4-8-5-11-12(6-8)9-2-1-3-13-7-9/h5-6,9H,1-4,7,10H2.
What are the key properties of [1-(thian-3-yl)pyrazol-4-yl]methanamine?
[1-(thian-3-yl)pyrazol-4-yl]methanamine has a molecular weight of 197.31 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(thian-3-yl)pyrazol-4-yl]methanamine is sourced from PubChem (CID 105451016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).