5-(2-chloroethyl)-N-(thian-4-yl)-1,3,4-oxadiazol-2-amine

C9H14ClN3OS — CID 106958675

IUPAC5-(2-chloroethyl)-N-(thian-4-yl)-1,3,4-oxadiazol-2-amine
SMILESClCCc1nnc(NC2CCSCC2)o1
InChIInChI=1S/C9H14ClN3OS/c10-4-1-8-12-13-9(14-8)11-7-2-5-15-6-3-7/h7H,1-6H2,(H,11,13)
InChIKeyTXXBDLYGRXWUII-UHFFFAOYSA-N
MW247.75 g/mol
LogP2.16
Rot. Bonds4

About 5-(2-chloroethyl)-N-(thian-4-yl)-1,3,4-oxadiazol-2-amine

5-(2-chloroethyl)-N-(thian-4-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 106958675) has the molecular formula C9H14ClN3OS and a molecular weight of 247.75 g/mol. Its IUPAC name is 5-(2-chloroethyl)-N-(thian-4-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(2-chloroethyl)-N-(thian-4-yl)-1,3,4-oxadiazol-2-amine
PubChem CID106958675
Molecular FormulaC9H14ClN3OS
Molecular Weight247.75 g/mol
Exact Mass247.05
IUPAC Name5-(2-chloroethyl)-N-(thian-4-yl)-1,3,4-oxadiazol-2-amine
SMILESClCCc1nnc(NC2CCSCC2)o1
InChIInChI=1S/C9H14ClN3OS/c10-4-1-8-12-13-9(14-8)11-7-2-5-15-6-3-7/h7H,1-6H2,(H,11,13)
InChIKeyTXXBDLYGRXWUII-UHFFFAOYSA-N
XLogP2.16
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine
CID 106959070
5-(2-chloroethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-amine
CID 106957493
5-(2-chloroethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3,4-oxadiazol-2-amine
CID 106957562
5-(2-chloroethyl)-N-(1-cyclohexylethyl)-1,3,4-oxadiazol-2-amine
CID 106957600
5-(2-chloroethyl)-N-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-amine
CID 106956817
5-(aminomethyl)-N-(thian-4-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 106964738
N-cyclopentyl-5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 110456120
N-cycloheptyl-5-[(cyclopropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968561
5-(2-aminoethyl)-N-(3-methylcyclobutyl)-1,3,4-oxadiazol-2-amine
CID 106964971
5-(2-chloroethyl)-N-propyl-1,3,4-oxadiazol-2-amine
CID 106956296
5-[(cyclopropylamino)methyl]-N-(oxan-4-yl)-1,3,4-oxadiazol-2-amine
CID 106969378
5-(2-chloroethyl)-N-[1-(trifluoromethyl)cyclopropyl]-1,3,4-oxadiazol-2-amine
CID 106219730

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-N-(thian-4-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(2-chloroethyl)-N-(thian-4-yl)-1,3,4-oxadiazol-2-amine (CID 106958675) is 5-(2-chloroethyl)-N-(thian-4-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(2-chloroethyl)-N-(thian-4-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(2-chloroethyl)-N-(thian-4-yl)-1,3,4-oxadiazol-2-amine is ClCCc1nnc(NC2CCSCC2)o1.
What is the InChIKey of 5-(2-chloroethyl)-N-(thian-4-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is TXXBDLYGRXWUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3OS/c10-4-1-8-12-13-9(14-8)11-7-2-5-15-6-3-7/h7H,1-6H2,(H,11,13).
What are the key properties of 5-(2-chloroethyl)-N-(thian-4-yl)-1,3,4-oxadiazol-2-amine?
5-(2-chloroethyl)-N-(thian-4-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 247.75 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-N-(thian-4-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106958675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).