6-chloro-3-[[cyclohexyl(methyl)amino]methyl]-1,3-benzoxazole-2-thione

C15H19ClN2OS — CID 171981405

IUPAC6-chloro-3-[[cyclohexyl(methyl)amino]methyl]-1,3-benzoxazole-2-thione
SMILESCN(Cn1c(=S)oc2cc(Cl)ccc21)C1CCCCC1
InChIInChI=1S/C15H19ClN2OS/c1-17(12-5-3-2-4-6-12)10-18-13-8-7-11(16)9-14(13)19-15(18)20/h7-9,12H,2-6,10H2,1H3
InChIKeyFIKRZYGQSDDOEC-UHFFFAOYSA-N
MW310.85 g/mol
LogP4.84
Rot. Bonds3

About 6-chloro-3-[[cyclohexyl(methyl)amino]methyl]-1,3-benzoxazole-2-thione

6-chloro-3-[[cyclohexyl(methyl)amino]methyl]-1,3-benzoxazole-2-thione (PubChem CID 171981405) has the molecular formula C15H19ClN2OS and a molecular weight of 310.85 g/mol. Its IUPAC name is 6-chloro-3-[[cyclohexyl(methyl)amino]methyl]-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-[[cyclohexyl(methyl)amino]methyl]-1,3-benzoxazole-2-thione
PubChem CID171981405
Molecular FormulaC15H19ClN2OS
Molecular Weight310.85 g/mol
Exact Mass310.09
IUPAC Name6-chloro-3-[[cyclohexyl(methyl)amino]methyl]-1,3-benzoxazole-2-thione
SMILESCN(Cn1c(=S)oc2cc(Cl)ccc21)C1CCCCC1
InChIInChI=1S/C15H19ClN2OS/c1-17(12-5-3-2-4-6-12)10-18-13-8-7-11(16)9-14(13)19-15(18)20/h7-9,12H,2-6,10H2,1H3
InChIKeyFIKRZYGQSDDOEC-UHFFFAOYSA-N
XLogP4.84
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[[cyclopropyl(ethyl)amino]methyl]-1,3-benzoxazole-2-thione
CID 78847839
5-chloro-3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione
CID 2402773
6-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 63318499
N-cyclohexyl-N-methyl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
CID 4133200
4-chloro-2-[[cyclohexyl(methyl)amino]methyl]aniline
CID 79583096
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8986686
2-[cycloheptyl(methyl)amino]-1-(2,5-dichlorophenyl)ethanone
CID 43797615
4-chloro-2-[[cyclopentyl(methyl)amino]methyl]aniline
CID 79583179
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7030511
methyl 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate
CID 657975
6-chloro-3-[[cyclopropyl(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-one
CID 90675982
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 9273250

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[cyclohexyl(methyl)amino]methyl]-1,3-benzoxazole-2-thione?
The IUPAC name of 6-chloro-3-[[cyclohexyl(methyl)amino]methyl]-1,3-benzoxazole-2-thione (CID 171981405) is 6-chloro-3-[[cyclohexyl(methyl)amino]methyl]-1,3-benzoxazole-2-thione.
What is the SMILES notation for 6-chloro-3-[[cyclohexyl(methyl)amino]methyl]-1,3-benzoxazole-2-thione?
The canonical SMILES for 6-chloro-3-[[cyclohexyl(methyl)amino]methyl]-1,3-benzoxazole-2-thione is CN(Cn1c(=S)oc2cc(Cl)ccc21)C1CCCCC1.
What is the InChIKey of 6-chloro-3-[[cyclohexyl(methyl)amino]methyl]-1,3-benzoxazole-2-thione?
The InChIKey is FIKRZYGQSDDOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2OS/c1-17(12-5-3-2-4-6-12)10-18-13-8-7-11(16)9-14(13)19-15(18)20/h7-9,12H,2-6,10H2,1H3.
What are the key properties of 6-chloro-3-[[cyclohexyl(methyl)amino]methyl]-1,3-benzoxazole-2-thione?
6-chloro-3-[[cyclohexyl(methyl)amino]methyl]-1,3-benzoxazole-2-thione has a molecular weight of 310.85 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[cyclohexyl(methyl)amino]methyl]-1,3-benzoxazole-2-thione is sourced from PubChem (CID 171981405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).