2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide

C15H20BrFN2S — CID 107534819

IUPAC2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide
SMILESCCC1CCC(Nc2ccc(C(N)=S)c(Br)c2F)CC1
InChIInChI=1S/C15H20BrFN2S/c1-2-9-3-5-10(6-4-9)19-12-8-7-11(15(18)20)13(16)14(12)17/h7-10,19H,2-6H2,1H3,(H2,18,20)
InChIKeyRWYKELCAMDAWKZ-UHFFFAOYSA-N
MW359.31 g/mol
LogP4.60
Rot. Bonds4

About 2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide

2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide (PubChem CID 107534819) has the molecular formula C15H20BrFN2S and a molecular weight of 359.31 g/mol. Its IUPAC name is 2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide
PubChem CID107534819
Molecular FormulaC15H20BrFN2S
Molecular Weight359.31 g/mol
Exact Mass358.05
IUPAC Name2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide
SMILESCCC1CCC(Nc2ccc(C(N)=S)c(Br)c2F)CC1
InChIInChI=1S/C15H20BrFN2S/c1-2-9-3-5-10(6-4-9)19-12-8-7-11(15(18)20)13(16)14(12)17/h7-10,19H,2-6H2,1H3,(H2,18,20)
InChIKeyRWYKELCAMDAWKZ-UHFFFAOYSA-N
XLogP4.60
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide
CID 107534533
2-bromo-4-(cyclopropylamino)-3-fluorobenzoic acid
CID 107539912
2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107534771
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide
CID 107534710
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-bromo-3-fluorobenzenecarbothioamide
CID 107535298
2-[(4-ethylcyclohexyl)amino]-6-methylpyridine-3-carbothioamide
CID 63518548
2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid
CID 107539901
2-bromo-N-(4-ethylcyclohexyl)-4-fluoroaniline
CID 28939093
5-amino-2-[(4-ethylcyclohexyl)amino]benzamide
CID 61468335
3-bromo-N-cyclopropyl-2,4-difluoroaniline
CID 101495757
2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide
CID 107934668

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide (CID 107534819) is 2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide is CCC1CCC(Nc2ccc(C(N)=S)c(Br)c2F)CC1.
What is the InChIKey of 2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide?
The InChIKey is RWYKELCAMDAWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2S/c1-2-9-3-5-10(6-4-9)19-12-8-7-11(15(18)20)13(16)14(12)17/h7-10,19H,2-6H2,1H3,(H2,18,20).
What are the key properties of 2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide?
2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide has a molecular weight of 359.31 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107534819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).