N-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide

C24H26F2N2O3S — CID 123345809

IUPACN-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide
SMILESCC1(C2CC(CO)C(NC(=S)NC(=O)c3ccccc3)(c3ccc(F)cc3F)CO2)CC1
InChIInChI=1S/C24H26F2N2O3S/c1-23(9-10-23)20-11-16(13-29)24(14-31-20,18-8-7-17(25)12-19(18)26)28-22(32)27-21(30)15-5-3-2-4-6-15/h2-8,12,16,20,29H,9-11,13-14H2,1H3,(H2,27,28,30,32)
InChIKeyMHBBWKOHEWZZFR-UHFFFAOYSA-N
MW460.55 g/mol
LogP3.66
Rot. Bonds5

About N-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide

N-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide (PubChem CID 123345809) has the molecular formula C24H26F2N2O3S and a molecular weight of 460.55 g/mol. Its IUPAC name is N-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide
PubChem CID123345809
Molecular FormulaC24H26F2N2O3S
Molecular Weight460.55 g/mol
Exact Mass460.16
IUPAC NameN-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide
SMILESCC1(C2CC(CO)C(NC(=S)NC(=O)c3ccccc3)(c3ccc(F)cc3F)CO2)CC1
InChIInChI=1S/C24H26F2N2O3S/c1-23(9-10-23)20-11-16(13-29)24(14-31-20,18-8-7-17(25)12-19(18)26)28-22(32)27-21(30)15-5-3-2-4-6-15/h2-8,12,16,20,29H,9-11,13-14H2,1H3,(H2,27,28,30,32)
InChIKeyMHBBWKOHEWZZFR-UHFFFAOYSA-N
XLogP3.66
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[6-cyclopropyl-3-(2,4-difluorophenyl)-4-(hydroxymethyl)oxan-3-yl]carbamothioyl]benzamide
CID 123518979
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
N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90253573
tert-butyl (3S,4R)-3-(benzoylcarbamothioylamino)-3-(2,5-difluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 90068823
N-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide
CID 118435603
N-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide
CID 122658668
N-[[(1S,2R)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamoyl]benzamide
CID 59621335
N-[[(7R,8R)-7-(4-bromo-1,3-thiazol-2-yl)-8-(hydroxymethyl)-5-oxaspiro[3.5]nonan-7-yl]carbamothioyl]benzamide
CID 126715608
N-[[1-tert-butyl-4-(hydroxymethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamothioyl]benzamide
CID 90026067
N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 89373096
N-[[3-(5-bromo-2-fluorophenyl)-4-(1-hydroxyethyl)oxan-3-yl]carbamothioyl]benzamide;methoxymethylbenzene
CID 144644002

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide?
The IUPAC name of N-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide (CID 123345809) is N-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide?
The canonical SMILES for N-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide is CC1(C2CC(CO)C(NC(=S)NC(=O)c3ccccc3)(c3ccc(F)cc3F)CO2)CC1.
What is the InChIKey of N-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide?
The InChIKey is MHBBWKOHEWZZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O3S/c1-23(9-10-23)20-11-16(13-29)24(14-31-20,18-8-7-17(25)12-19(18)26)28-22(32)27-21(30)15-5-3-2-4-6-15/h2-8,12,16,20,29H,9-11,13-14H2,1H3,(H2,27,28,30,32).
What are the key properties of N-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide?
N-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide has a molecular weight of 460.55 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide is sourced from PubChem (CID 123345809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).