N-[[3-(5-bromo-2-fluorophenyl)-4-(1-hydroxyethyl)oxan-3-yl]carbamothioyl]benzamide;methoxymethylbenzene

C29H32BrFN2O4S — CID 144644002

IUPACN-[[3-(5-bromo-2-fluorophenyl)-4-(1-hydroxyethyl)oxan-3-yl]carbamothioyl]benzamide;methoxymethylbenzene
SMILESCC(O)C1CCOCC1(NC(=S)NC(=O)c1ccccc1)c1cc(Br)ccc1F.COCc1ccccc1
InChIInChI=1S/C21H22BrFN2O3S.C8H10O/c1-13(26)16-9-10-28-12-21(16,17-11-15(22)7-8-18(17)23)25-20(29)24-19(27)14-5-3-2-4-6-14;1-9-7-8-5-3-2-4-6-8/h2-8,11,13,16,26H,9-10,12H2,1H3,(H2,24,25,27,29);2-6H,7H2,1H3
InChIKeyUMTFCHHSPYCMOK-UHFFFAOYSA-N
MW603.55 g/mol
LogP5.34
Rot. Bonds6

About N-[[3-(5-bromo-2-fluorophenyl)-4-(1-hydroxyethyl)oxan-3-yl]carbamothioyl]benzamide;methoxymethylbenzene

N-[[3-(5-bromo-2-fluorophenyl)-4-(1-hydroxyethyl)oxan-3-yl]carbamothioyl]benzamide;methoxymethylbenzene (PubChem CID 144644002) has the molecular formula C29H32BrFN2O4S and a molecular weight of 603.55 g/mol. Its IUPAC name is N-[[3-(5-bromo-2-fluorophenyl)-4-(1-hydroxyethyl)oxan-3-yl]carbamothioyl]benzamide;methoxymethylbenzene.

Molecular Properties

Compound NameN-[[3-(5-bromo-2-fluorophenyl)-4-(1-hydroxyethyl)oxan-3-yl]carbamothioyl]benzamide;methoxymethylbenzene
PubChem CID144644002
Molecular FormulaC29H32BrFN2O4S
Molecular Weight603.55 g/mol
Exact Mass602.13
IUPAC NameN-[[3-(5-bromo-2-fluorophenyl)-4-(1-hydroxyethyl)oxan-3-yl]carbamothioyl]benzamide;methoxymethylbenzene
SMILESCC(O)C1CCOCC1(NC(=S)NC(=O)c1ccccc1)c1cc(Br)ccc1F.COCc1ccccc1
InChIInChI=1S/C21H22BrFN2O3S.C8H10O/c1-13(26)16-9-10-28-12-21(16,17-11-15(22)7-8-18(17)23)25-20(29)24-19(27)14-5-3-2-4-6-14;1-9-7-8-5-3-2-4-6-8/h2-8,11,13,16,26H,9-10,12H2,1H3,(H2,24,25,27,29);2-6H,7H2,1H3
InChIKeyUMTFCHHSPYCMOK-UHFFFAOYSA-N
XLogP5.34
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.55
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]oxan-3-yl]carbamothioyl]benzamide
CID 90253450
N-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide
CID 91334876
[(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethylsulfonyl)oxolan-3-yl]methyl imidazole-1-carboxylate
CID 135126226
N-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide
CID 122658668
3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid
CID 116872169
N-[[(2R,3R)-2-(5-bromo-2-fluorophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,3-trifluorobutan-2-yl]carbamothioyl]benzamide
CID 90221740
tert-butyl (3S,4R)-3-(benzoylcarbamothioylamino)-3-(2,5-difluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 90068823
N-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
CID 122580942
N-[[6-cyclopropyl-3-(2,4-difluorophenyl)-4-(hydroxymethyl)oxan-3-yl]carbamothioyl]benzamide
CID 123518979
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17115492
N-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide
CID 123345809
N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 89373096

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-bromo-2-fluorophenyl)-4-(1-hydroxyethyl)oxan-3-yl]carbamothioyl]benzamide;methoxymethylbenzene?
The IUPAC name of N-[[3-(5-bromo-2-fluorophenyl)-4-(1-hydroxyethyl)oxan-3-yl]carbamothioyl]benzamide;methoxymethylbenzene (CID 144644002) is N-[[3-(5-bromo-2-fluorophenyl)-4-(1-hydroxyethyl)oxan-3-yl]carbamothioyl]benzamide;methoxymethylbenzene.
What is the SMILES notation for N-[[3-(5-bromo-2-fluorophenyl)-4-(1-hydroxyethyl)oxan-3-yl]carbamothioyl]benzamide;methoxymethylbenzene?
The canonical SMILES for N-[[3-(5-bromo-2-fluorophenyl)-4-(1-hydroxyethyl)oxan-3-yl]carbamothioyl]benzamide;methoxymethylbenzene is CC(O)C1CCOCC1(NC(=S)NC(=O)c1ccccc1)c1cc(Br)ccc1F.COCc1ccccc1.
What is the InChIKey of N-[[3-(5-bromo-2-fluorophenyl)-4-(1-hydroxyethyl)oxan-3-yl]carbamothioyl]benzamide;methoxymethylbenzene?
The InChIKey is UMTFCHHSPYCMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2O3S.C8H10O/c1-13(26)16-9-10-28-12-21(16,17-11-15(22)7-8-18(17)23)25-20(29)24-19(27)14-5-3-2-4-6-14;1-9-7-8-5-3-2-4-6-8/h2-8,11,13,16,26H,9-10,12H2,1H3,(H2,24,25,27,29);2-6H,7H2,1H3.
What are the key properties of N-[[3-(5-bromo-2-fluorophenyl)-4-(1-hydroxyethyl)oxan-3-yl]carbamothioyl]benzamide;methoxymethylbenzene?
N-[[3-(5-bromo-2-fluorophenyl)-4-(1-hydroxyethyl)oxan-3-yl]carbamothioyl]benzamide;methoxymethylbenzene has a molecular weight of 603.55 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-bromo-2-fluorophenyl)-4-(1-hydroxyethyl)oxan-3-yl]carbamothioyl]benzamide;methoxymethylbenzene is sourced from PubChem (CID 144644002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).