5-chloro-3-[[cyclopropyl(ethyl)amino]methyl]-1,3-benzoxazole-2-thione

C13H15ClN2OS — CID 78847839

IUPAC5-chloro-3-[[cyclopropyl(ethyl)amino]methyl]-1,3-benzoxazole-2-thione
SMILESCCN(Cn1c(=S)oc2ccc(Cl)cc21)C1CC1
InChIInChI=1S/C13H15ClN2OS/c1-2-15(10-4-5-10)8-16-11-7-9(14)3-6-12(11)17-13(16)18/h3,6-7,10H,2,4-5,8H2,1H3
InChIKeyXQYYXYGHQPKZHI-UHFFFAOYSA-N
MW282.80 g/mol
LogP4.06
Rot. Bonds4

About 5-chloro-3-[[cyclopropyl(ethyl)amino]methyl]-1,3-benzoxazole-2-thione

5-chloro-3-[[cyclopropyl(ethyl)amino]methyl]-1,3-benzoxazole-2-thione (PubChem CID 78847839) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 5-chloro-3-[[cyclopropyl(ethyl)amino]methyl]-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-[[cyclopropyl(ethyl)amino]methyl]-1,3-benzoxazole-2-thione
PubChem CID78847839
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name5-chloro-3-[[cyclopropyl(ethyl)amino]methyl]-1,3-benzoxazole-2-thione
SMILESCCN(Cn1c(=S)oc2ccc(Cl)cc21)C1CC1
InChIInChI=1S/C13H15ClN2OS/c1-2-15(10-4-5-10)8-16-11-7-9(14)3-6-12(11)17-13(16)18/h3,6-7,10H,2,4-5,8H2,1H3
InChIKeyXQYYXYGHQPKZHI-UHFFFAOYSA-N
XLogP4.06
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[cyclopropyl(ethyl)amino]methyl]-1,3-benzoxazole-2-thione?
The IUPAC name of 5-chloro-3-[[cyclopropyl(ethyl)amino]methyl]-1,3-benzoxazole-2-thione (CID 78847839) is 5-chloro-3-[[cyclopropyl(ethyl)amino]methyl]-1,3-benzoxazole-2-thione.
What is the SMILES notation for 5-chloro-3-[[cyclopropyl(ethyl)amino]methyl]-1,3-benzoxazole-2-thione?
The canonical SMILES for 5-chloro-3-[[cyclopropyl(ethyl)amino]methyl]-1,3-benzoxazole-2-thione is CCN(Cn1c(=S)oc2ccc(Cl)cc21)C1CC1.
What is the InChIKey of 5-chloro-3-[[cyclopropyl(ethyl)amino]methyl]-1,3-benzoxazole-2-thione?
The InChIKey is XQYYXYGHQPKZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-2-15(10-4-5-10)8-16-11-7-9(14)3-6-12(11)17-13(16)18/h3,6-7,10H,2,4-5,8H2,1H3.
What are the key properties of 5-chloro-3-[[cyclopropyl(ethyl)amino]methyl]-1,3-benzoxazole-2-thione?
5-chloro-3-[[cyclopropyl(ethyl)amino]methyl]-1,3-benzoxazole-2-thione has a molecular weight of 282.80 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[cyclopropyl(ethyl)amino]methyl]-1,3-benzoxazole-2-thione is sourced from PubChem (CID 78847839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).