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

C23H24F2N2O3S — CID 123518979

IUPACN-[[6-cyclopropyl-3-(2,4-difluorophenyl)-4-(hydroxymethyl)oxan-3-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)NC1(c2ccc(F)cc2F)COC(C2CC2)CC1CO)c1ccccc1
InChIInChI=1S/C23H24F2N2O3S/c24-17-8-9-18(19(25)11-17)23(13-30-20(14-6-7-14)10-16(23)12-28)27-22(31)26-21(29)15-4-2-1-3-5-15/h1-5,8-9,11,14,16,20,28H,6-7,10,12-13H2,(H2,26,27,29,31)
InChIKeyVQTPRZDQSDYKNB-UHFFFAOYSA-N
MW446.52 g/mol
LogP3.27
Rot. Bonds5

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

N-[[6-cyclopropyl-3-(2,4-difluorophenyl)-4-(hydroxymethyl)oxan-3-yl]carbamothioyl]benzamide (PubChem CID 123518979) has the molecular formula C23H24F2N2O3S and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[[6-cyclopropyl-3-(2,4-difluorophenyl)-4-(hydroxymethyl)oxan-3-yl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[6-cyclopropyl-3-(2,4-difluorophenyl)-4-(hydroxymethyl)oxan-3-yl]carbamothioyl]benzamide
PubChem CID123518979
Molecular FormulaC23H24F2N2O3S
Molecular Weight446.52 g/mol
Exact Mass446.15
IUPAC NameN-[[6-cyclopropyl-3-(2,4-difluorophenyl)-4-(hydroxymethyl)oxan-3-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)NC1(c2ccc(F)cc2F)COC(C2CC2)CC1CO)c1ccccc1
InChIInChI=1S/C23H24F2N2O3S/c24-17-8-9-18(19(25)11-17)23(13-30-20(14-6-7-14)10-16(23)12-28)27-22(31)26-21(29)15-4-2-1-3-5-15/h1-5,8-9,11,14,16,20,28H,6-7,10,12-13H2,(H2,26,27,29,31)
InChIKeyVQTPRZDQSDYKNB-UHFFFAOYSA-N
XLogP3.27
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.27
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-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]oxan-3-yl]carbamothioyl]benzamide
CID 90253450
N-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide
CID 123345809
N-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide
CID 91334876
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
[(2R,4R,5S)-5-amino-2-cyclopropyl-5-phenyloxan-4-yl]methanol
CID 118642643
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-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[(1R,2R)-2-methylcyclopropyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90253535
N-[[1-tert-butyl-4-(hydroxymethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamothioyl]benzamide
CID 90026067
N-(cyclopropylcarbamothioyl)benzamide
CID 3620996

Frequently Asked Questions

What is the IUPAC name of N-[[6-cyclopropyl-3-(2,4-difluorophenyl)-4-(hydroxymethyl)oxan-3-yl]carbamothioyl]benzamide?
The IUPAC name of N-[[6-cyclopropyl-3-(2,4-difluorophenyl)-4-(hydroxymethyl)oxan-3-yl]carbamothioyl]benzamide (CID 123518979) is N-[[6-cyclopropyl-3-(2,4-difluorophenyl)-4-(hydroxymethyl)oxan-3-yl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[6-cyclopropyl-3-(2,4-difluorophenyl)-4-(hydroxymethyl)oxan-3-yl]carbamothioyl]benzamide?
The canonical SMILES for N-[[6-cyclopropyl-3-(2,4-difluorophenyl)-4-(hydroxymethyl)oxan-3-yl]carbamothioyl]benzamide is O=C(NC(=S)NC1(c2ccc(F)cc2F)COC(C2CC2)CC1CO)c1ccccc1.
What is the InChIKey of N-[[6-cyclopropyl-3-(2,4-difluorophenyl)-4-(hydroxymethyl)oxan-3-yl]carbamothioyl]benzamide?
The InChIKey is VQTPRZDQSDYKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O3S/c24-17-8-9-18(19(25)11-17)23(13-30-20(14-6-7-14)10-16(23)12-28)27-22(31)26-21(29)15-4-2-1-3-5-15/h1-5,8-9,11,14,16,20,28H,6-7,10,12-13H2,(H2,26,27,29,31).
What are the key properties of N-[[6-cyclopropyl-3-(2,4-difluorophenyl)-4-(hydroxymethyl)oxan-3-yl]carbamothioyl]benzamide?
N-[[6-cyclopropyl-3-(2,4-difluorophenyl)-4-(hydroxymethyl)oxan-3-yl]carbamothioyl]benzamide has a molecular weight of 446.52 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-cyclopropyl-3-(2,4-difluorophenyl)-4-(hydroxymethyl)oxan-3-yl]carbamothioyl]benzamide is sourced from PubChem (CID 123518979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).