N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-4-bromo-3-hydroxybenzamide

C12H13BrN2O2S — CID 114103923

IUPACN-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-4-bromo-3-hydroxybenzamide
SMILESNC(=S)C(NC(=O)c1ccc(Br)c(O)c1)C1CC1
InChIInChI=1S/C12H13BrN2O2S/c13-8-4-3-7(5-9(8)16)12(17)15-10(11(14)18)6-1-2-6/h3-6,10,16H,1-2H2,(H2,14,18)(H,15,17)
InChIKeyMMZQDUQSWIZATD-UHFFFAOYSA-N
MW329.22 g/mol
LogP1.95
Rot. Bonds4

About N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-4-bromo-3-hydroxybenzamide

N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-4-bromo-3-hydroxybenzamide (PubChem CID 114103923) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-4-bromo-3-hydroxybenzamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-4-bromo-3-hydroxybenzamide
PubChem CID114103923
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC NameN-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-4-bromo-3-hydroxybenzamide
SMILESNC(=S)C(NC(=O)c1ccc(Br)c(O)c1)C1CC1
InChIInChI=1S/C12H13BrN2O2S/c13-8-4-3-7(5-9(8)16)12(17)15-10(11(14)18)6-1-2-6/h3-6,10,16H,1-2H2,(H2,14,18)(H,15,17)
InChIKeyMMZQDUQSWIZATD-UHFFFAOYSA-N
XLogP1.95
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-4-bromo-3-chlorobenzamide
CID 81296092
N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-3-bromo-4-chlorobenzamide
CID 107999073
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-bromobenzamide
CID 61124988
4-bromo-N-(1-cyclohexylethyl)-3-hydroxybenzamide
CID 103873468
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide
CID 63210336
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide
CID 107938934
N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-2-bromo-3-methylbenzamide
CID 114023827
N-(1-cyclopropylethyl)-3-hydroxy-4-iodobenzamide
CID 104627471
N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-2,4,6-trifluorobenzamide
CID 65098584
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide
CID 61123002
4-bromo-3-hydroxy-N-[(2R)-5-methylhexan-2-yl]benzamide
CID 97239157
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-hydroxy-4-methylbenzamide
CID 61122205

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-4-bromo-3-hydroxybenzamide?
The IUPAC name of N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-4-bromo-3-hydroxybenzamide (CID 114103923) is N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-4-bromo-3-hydroxybenzamide.
What is the SMILES notation for N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-4-bromo-3-hydroxybenzamide?
The canonical SMILES for N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-4-bromo-3-hydroxybenzamide is NC(=S)C(NC(=O)c1ccc(Br)c(O)c1)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-4-bromo-3-hydroxybenzamide?
The InChIKey is MMZQDUQSWIZATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c13-8-4-3-7(5-9(8)16)12(17)15-10(11(14)18)6-1-2-6/h3-6,10,16H,1-2H2,(H2,14,18)(H,15,17).
What are the key properties of N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-4-bromo-3-hydroxybenzamide?
N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-4-bromo-3-hydroxybenzamide has a molecular weight of 329.22 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-4-bromo-3-hydroxybenzamide is sourced from PubChem (CID 114103923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).