N-(1,2-oxazol-3-ylmethyl)thian-4-amine

C9H14N2OS — CID 79496113

IUPACN-(1,2-oxazol-3-ylmethyl)thian-4-amine
SMILESc1cc(CNC2CCSCC2)no1
InChIInChI=1S/C9H14N2OS/c1-4-12-11-9(1)7-10-8-2-5-13-6-3-8/h1,4,8,10H,2-3,5-7H2
InChIKeyIUQVMZNSCSJATR-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.66
Rot. Bonds3

About N-(1,2-oxazol-3-ylmethyl)thian-4-amine

N-(1,2-oxazol-3-ylmethyl)thian-4-amine (PubChem CID 79496113) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is N-(1,2-oxazol-3-ylmethyl)thian-4-amine.

Molecular Properties

Compound NameN-(1,2-oxazol-3-ylmethyl)thian-4-amine
PubChem CID79496113
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC NameN-(1,2-oxazol-3-ylmethyl)thian-4-amine
SMILESc1cc(CNC2CCSCC2)no1
InChIInChI=1S/C9H14N2OS/c1-4-12-11-9(1)7-10-8-2-5-13-6-3-8/h1,4,8,10H,2-3,5-7H2
InChIKeyIUQVMZNSCSJATR-UHFFFAOYSA-N
XLogP1.66
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-oxazol-3-ylmethyl)thian-4-amine?
The IUPAC name of N-(1,2-oxazol-3-ylmethyl)thian-4-amine (CID 79496113) is N-(1,2-oxazol-3-ylmethyl)thian-4-amine.
What is the SMILES notation for N-(1,2-oxazol-3-ylmethyl)thian-4-amine?
The canonical SMILES for N-(1,2-oxazol-3-ylmethyl)thian-4-amine is c1cc(CNC2CCSCC2)no1.
What is the InChIKey of N-(1,2-oxazol-3-ylmethyl)thian-4-amine?
The InChIKey is IUQVMZNSCSJATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-4-12-11-9(1)7-10-8-2-5-13-6-3-8/h1,4,8,10H,2-3,5-7H2.
What are the key properties of N-(1,2-oxazol-3-ylmethyl)thian-4-amine?
N-(1,2-oxazol-3-ylmethyl)thian-4-amine has a molecular weight of 198.29 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-oxazol-3-ylmethyl)thian-4-amine is sourced from PubChem (CID 79496113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).