2-bromo-3-fluoro-4-[(1-methylcyclohexyl)amino]benzenecarbothioamide

C14H18BrFN2S — CID 107534989

IUPAC2-bromo-3-fluoro-4-[(1-methylcyclohexyl)amino]benzenecarbothioamide
SMILESCC1(Nc2ccc(C(N)=S)c(Br)c2F)CCCCC1
InChIInChI=1S/C14H18BrFN2S/c1-14(7-3-2-4-8-14)18-10-6-5-9(13(17)19)11(15)12(10)16/h5-6,18H,2-4,7-8H2,1H3,(H2,17,19)
InChIKeySHNAFAUBEWKHQB-UHFFFAOYSA-N
MW345.28 g/mol
LogP4.36
Rot. Bonds3

About 2-bromo-3-fluoro-4-[(1-methylcyclohexyl)amino]benzenecarbothioamide

2-bromo-3-fluoro-4-[(1-methylcyclohexyl)amino]benzenecarbothioamide (PubChem CID 107534989) has the molecular formula C14H18BrFN2S and a molecular weight of 345.28 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(1-methylcyclohexyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(1-methylcyclohexyl)amino]benzenecarbothioamide
PubChem CID107534989
Molecular FormulaC14H18BrFN2S
Molecular Weight345.28 g/mol
Exact Mass344.04
IUPAC Name2-bromo-3-fluoro-4-[(1-methylcyclohexyl)amino]benzenecarbothioamide
SMILESCC1(Nc2ccc(C(N)=S)c(Br)c2F)CCCCC1
InChIInChI=1S/C14H18BrFN2S/c1-14(7-3-2-4-8-14)18-10-6-5-9(13(17)19)11(15)12(10)16/h5-6,18H,2-4,7-8H2,1H3,(H2,17,19)
InChIKeySHNAFAUBEWKHQB-UHFFFAOYSA-N
XLogP4.36
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 54.36
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-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
2-bromo-3-fluoro-4-(2-propylanilino)benzenecarbothioamide
CID 107534872
2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide
CID 107534819
2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide
CID 107534614
2-bromo-3-fluoro-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
CID 107535077
3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide
CID 106096810
2-bromo-4-(4-bromo-5-fluoro-2-methylanilino)-3-fluorobenzenecarbothioamide
CID 107535436
2-bromo-4-(3,5-dichloro-4-fluoroanilino)-3-fluorobenzenecarbothioamide
CID 107574793
2-bromo-3-fluoro-4-hydroxybenzenecarbothioamide
CID 136919975

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(1-methylcyclohexyl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-[(1-methylcyclohexyl)amino]benzenecarbothioamide (CID 107534989) is 2-bromo-3-fluoro-4-[(1-methylcyclohexyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(1-methylcyclohexyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[(1-methylcyclohexyl)amino]benzenecarbothioamide is CC1(Nc2ccc(C(N)=S)c(Br)c2F)CCCCC1.
What is the InChIKey of 2-bromo-3-fluoro-4-[(1-methylcyclohexyl)amino]benzenecarbothioamide?
The InChIKey is SHNAFAUBEWKHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2S/c1-14(7-3-2-4-8-14)18-10-6-5-9(13(17)19)11(15)12(10)16/h5-6,18H,2-4,7-8H2,1H3,(H2,17,19).
What are the key properties of 2-bromo-3-fluoro-4-[(1-methylcyclohexyl)amino]benzenecarbothioamide?
2-bromo-3-fluoro-4-[(1-methylcyclohexyl)amino]benzenecarbothioamide has a molecular weight of 345.28 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(1-methylcyclohexyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107534989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).