N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-bromo-3-fluorobenzamide

C15H18BrFN2OS — CID 81499388

IUPACN-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-bromo-3-fluorobenzamide
SMILESNC(=S)C(NC(=O)c1cccc(F)c1Br)C1CCCCC1
InChIInChI=1S/C15H18BrFN2OS/c16-12-10(7-4-8-11(12)17)15(20)19-13(14(18)21)9-5-2-1-3-6-9/h4,7-9,13H,1-3,5-6H2,(H2,18,21)(H,19,20)
InChIKeyNJBRSRHLFRBLSC-UHFFFAOYSA-N
MW373.29 g/mol
LogP3.55
Rot. Bonds4

About N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-bromo-3-fluorobenzamide

N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-bromo-3-fluorobenzamide (PubChem CID 81499388) has the molecular formula C15H18BrFN2OS and a molecular weight of 373.29 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-bromo-3-fluorobenzamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-bromo-3-fluorobenzamide
PubChem CID81499388
Molecular FormulaC15H18BrFN2OS
Molecular Weight373.29 g/mol
Exact Mass372.03
IUPAC NameN-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-bromo-3-fluorobenzamide
SMILESNC(=S)C(NC(=O)c1cccc(F)c1Br)C1CCCCC1
InChIInChI=1S/C15H18BrFN2OS/c16-12-10(7-4-8-11(12)17)15(20)19-13(14(18)21)9-5-2-1-3-6-9/h4,7-9,13H,1-3,5-6H2,(H2,18,21)(H,19,20)
InChIKeyNJBRSRHLFRBLSC-UHFFFAOYSA-N
XLogP3.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 53.55
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

N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-2-bromo-3-methylbenzamide
CID 114023827
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-chlorobenzamide
CID 61123998
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-hydroxy-3-methylbenzamide
CID 61122011
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-bromobenzamide
CID 61124988
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-chloro-2-hydroxybenzamide
CID 61122009
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide
CID 63210336
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-methoxypyridine-3-carboxamide
CID 62874305
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2,5-dimethylbenzamide
CID 61122787
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-hydroxy-4-methylbenzamide
CID 61122205
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-6-methylpyridine-2-carboxamide
CID 61123788
1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-methylphenyl)urea
CID 61124232
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)pyridine-3-carboxamide
CID 61123796

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-bromo-3-fluorobenzamide?
The IUPAC name of N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-bromo-3-fluorobenzamide (CID 81499388) is N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-bromo-3-fluorobenzamide.
What is the SMILES notation for N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-bromo-3-fluorobenzamide?
The canonical SMILES for N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-bromo-3-fluorobenzamide is NC(=S)C(NC(=O)c1cccc(F)c1Br)C1CCCCC1.
What is the InChIKey of N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-bromo-3-fluorobenzamide?
The InChIKey is NJBRSRHLFRBLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2OS/c16-12-10(7-4-8-11(12)17)15(20)19-13(14(18)21)9-5-2-1-3-6-9/h4,7-9,13H,1-3,5-6H2,(H2,18,21)(H,19,20).
What are the key properties of N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-bromo-3-fluorobenzamide?
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-bromo-3-fluorobenzamide has a molecular weight of 373.29 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-bromo-3-fluorobenzamide is sourced from PubChem (CID 81499388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).