N-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]oxan-3-yl]carbamothioyl]benzamide

C24H26F2N2O3S — CID 90253450

IUPACN-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]oxan-3-yl]carbamothioyl]benzamide
SMILESC[C@H](O)[C@@H]1C[C@H](C2CC2)OC[C@@]1(NC(=S)NC(=O)c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C24H26F2N2O3S/c1-14(29)19-12-21(15-7-8-15)31-13-24(19,18-10-9-17(25)11-20(18)26)28-23(32)27-22(30)16-5-3-2-4-6-16/h2-6,9-11,14-15,19,21,29H,7-8,12-13H2,1H3,(H2,27,28,30,32)/t14-,19-,21+,24+/m0/s1
InChIKeyPEOVZTIYFRPZNK-IJUABRMXSA-N
MW460.55 g/mol
LogP3.66
Rot. Bonds5

About N-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]oxan-3-yl]carbamothioyl]benzamide

N-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]oxan-3-yl]carbamothioyl]benzamide (PubChem CID 90253450) has the molecular formula C24H26F2N2O3S and a molecular weight of 460.55 g/mol. Its IUPAC name is N-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]oxan-3-yl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]oxan-3-yl]carbamothioyl]benzamide
PubChem CID90253450
Molecular FormulaC24H26F2N2O3S
Molecular Weight460.55 g/mol
Exact Mass460.16
IUPAC NameN-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]oxan-3-yl]carbamothioyl]benzamide
SMILESC[C@H](O)[C@@H]1C[C@H](C2CC2)OC[C@@]1(NC(=S)NC(=O)c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C24H26F2N2O3S/c1-14(29)19-12-21(15-7-8-15)31-13-24(19,18-10-9-17(25)11-20(18)26)28-23(32)27-22(30)16-5-3-2-4-6-16/h2-6,9-11,14-15,19,21,29H,7-8,12-13H2,1H3,(H2,27,28,30,32)/t14-,19-,21+,24+/m0/s1
InChIKeyPEOVZTIYFRPZNK-IJUABRMXSA-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-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide
CID 123345809
N-[[3-(5-bromo-2-fluorophenyl)-4-(1-hydroxyethyl)oxan-3-yl]carbamothioyl]benzamide;methoxymethylbenzene
CID 144644002
N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 89373096
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-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-hydroxyprop-2-ynyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90064325
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-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide
CID 122658668
N-[1-(2,4-difluoroanilino)-1-oxopropan-2-yl]benzamide
CID 18160924
N-(cyclopropylcarbamothioyl)benzamide
CID 3620996
N-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide
CID 118435603

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]oxan-3-yl]carbamothioyl]benzamide?
The IUPAC name of N-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]oxan-3-yl]carbamothioyl]benzamide (CID 90253450) is N-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]oxan-3-yl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]oxan-3-yl]carbamothioyl]benzamide?
The canonical SMILES for N-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]oxan-3-yl]carbamothioyl]benzamide is C[C@H](O)[C@@H]1C[C@H](C2CC2)OC[C@@]1(NC(=S)NC(=O)c1ccccc1)c1ccc(F)cc1F.
What is the InChIKey of N-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]oxan-3-yl]carbamothioyl]benzamide?
The InChIKey is PEOVZTIYFRPZNK-IJUABRMXSA-N. The full InChI is InChI=1S/C24H26F2N2O3S/c1-14(29)19-12-21(15-7-8-15)31-13-24(19,18-10-9-17(25)11-20(18)26)28-23(32)27-22(30)16-5-3-2-4-6-16/h2-6,9-11,14-15,19,21,29H,7-8,12-13H2,1H3,(H2,27,28,30,32)/t14-,19-,21+,24+/m0/s1.
What are the key properties of N-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]oxan-3-yl]carbamothioyl]benzamide?
N-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]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-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]oxan-3-yl]carbamothioyl]benzamide is sourced from PubChem (CID 90253450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).