4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide

C14H19FN2OS — CID 115368354

IUPAC4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(NCCOC2CCCC2)cc1F
InChIInChI=1S/C14H19FN2OS/c15-13-9-10(5-6-12(13)14(16)19)17-7-8-18-11-3-1-2-4-11/h5-6,9,11,17H,1-4,7-8H2,(H2,16,19)
InChIKeyBYOOCWZDINCGMR-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.83
Rot. Bonds6

About 4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide

4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide (PubChem CID 115368354) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide
PubChem CID115368354
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(NCCOC2CCCC2)cc1F
InChIInChI=1S/C14H19FN2OS/c15-13-9-10(5-6-12(13)14(16)19)17-7-8-18-11-3-1-2-4-11/h5-6,9,11,17H,1-4,7-8H2,(H2,16,19)
InChIKeyBYOOCWZDINCGMR-UHFFFAOYSA-N
XLogP2.83
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyclopentyloxyethylamino)-4-methylbenzenecarbothioamide
CID 55260122
2-(2-cyclohexyloxyethylamino)-4-methoxybenzenecarbothioamide
CID 81297349
2-fluoro-4-[(1-methylpiperidin-4-yl)methylamino]benzenecarbothioamide
CID 115368186
2-(2-cyclopentyloxyethylamino)-6-methylpyridine-3-carbothioamide
CID 63828659
4-N-(2-cyclopentyloxyethyl)-2-methylbenzene-1,4-diamine
CID 63826013
2-fluoro-4-[2-(3-methylphenoxy)ethylamino]benzenecarbothioamide
CID 115368176
3-N-(2-cyclohexyloxyethyl)benzene-1,3-diamine
CID 63826208
2-fluoro-4-[(4-methylcyclohexyl)amino]benzenecarbothioamide
CID 113295793
2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide
CID 115367994
4-[(4,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide
CID 115368386
3-(4-carbamothioyl-3-fluoroanilino)-N,N-dimethylpropanamide
CID 115368202
2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide
CID 62947448

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide (CID 115368354) is 4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide is NC(=S)c1ccc(NCCOC2CCCC2)cc1F.
What is the InChIKey of 4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide?
The InChIKey is BYOOCWZDINCGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c15-13-9-10(5-6-12(13)14(16)19)17-7-8-18-11-3-1-2-4-11/h5-6,9,11,17H,1-4,7-8H2,(H2,16,19).
What are the key properties of 4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide?
4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide has a molecular weight of 282.38 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 115368354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).