N-[4-(chloromethyl)oxan-4-yl]-3-methyl-1,2,4-thiadiazol-5-amine

C9H14ClN3OS — CID 106300262

IUPACN-[4-(chloromethyl)oxan-4-yl]-3-methyl-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NC2(CCl)CCOCC2)n1
InChIInChI=1S/C9H14ClN3OS/c1-7-11-8(15-13-7)12-9(6-10)2-4-14-5-3-9/h2-6H2,1H3,(H,11,12,13)
InChIKeyKZXHYXSWCQUBOF-UHFFFAOYSA-N
MW247.75 g/mol
LogP2.05
Rot. Bonds3

About N-[4-(chloromethyl)oxan-4-yl]-3-methyl-1,2,4-thiadiazol-5-amine

N-[4-(chloromethyl)oxan-4-yl]-3-methyl-1,2,4-thiadiazol-5-amine (PubChem CID 106300262) has the molecular formula C9H14ClN3OS and a molecular weight of 247.75 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-3-methyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-3-methyl-1,2,4-thiadiazol-5-amine
PubChem CID106300262
Molecular FormulaC9H14ClN3OS
Molecular Weight247.75 g/mol
Exact Mass247.05
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-3-methyl-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NC2(CCl)CCOCC2)n1
InChIInChI=1S/C9H14ClN3OS/c1-7-11-8(15-13-7)12-9(6-10)2-4-14-5-3-9/h2-6H2,1H3,(H,11,12,13)
InChIKeyKZXHYXSWCQUBOF-UHFFFAOYSA-N
XLogP2.05
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-3-methyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-3-methyl-1,2,4-thiadiazol-5-amine (CID 106300262) is N-[4-(chloromethyl)oxan-4-yl]-3-methyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-3-methyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-3-methyl-1,2,4-thiadiazol-5-amine is Cc1nsc(NC2(CCl)CCOCC2)n1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-3-methyl-1,2,4-thiadiazol-5-amine?
The InChIKey is KZXHYXSWCQUBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3OS/c1-7-11-8(15-13-7)12-9(6-10)2-4-14-5-3-9/h2-6H2,1H3,(H,11,12,13).
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-3-methyl-1,2,4-thiadiazol-5-amine?
N-[4-(chloromethyl)oxan-4-yl]-3-methyl-1,2,4-thiadiazol-5-amine has a molecular weight of 247.75 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]-3-methyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106300262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).