N-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide

C23H26BrFN2O3S — CID 122658668

IUPACN-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide
SMILESCC(C)OC1CC(CO)C(NC(=S)NC(=O)c2ccccc2)(c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C23H26BrFN2O3S/c1-14(2)30-18-10-17(13-28)23(12-18,16-8-9-20(25)19(24)11-16)27-22(31)26-21(29)15-6-4-3-5-7-15/h3-9,11,14,17-18,28H,10,12-13H2,1-2H3,(H2,26,27,29,31)
InChIKeyWRLZSSLLQQRCAU-UHFFFAOYSA-N
MW509.44 g/mol
LogP4.28
Rot. Bonds6

About N-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide

N-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide (PubChem CID 122658668) has the molecular formula C23H26BrFN2O3S and a molecular weight of 509.44 g/mol. Its IUPAC name is N-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide
PubChem CID122658668
Molecular FormulaC23H26BrFN2O3S
Molecular Weight509.44 g/mol
Exact Mass508.08
IUPAC NameN-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide
SMILESCC(C)OC1CC(CO)C(NC(=S)NC(=O)c2ccccc2)(c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C23H26BrFN2O3S/c1-14(2)30-18-10-17(13-28)23(12-18,16-8-9-20(25)19(24)11-16)27-22(31)26-21(29)15-6-4-3-5-7-15/h3-9,11,14,17-18,28H,10,12-13H2,1-2H3,(H2,26,27,29,31)
InChIKeyWRLZSSLLQQRCAU-UHFFFAOYSA-N
XLogP4.28
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 54.28
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-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide
CID 91334876
N-[[3-(2,4-difluorophenyl)-4-(hydroxymethyl)-6-(1-methylcyclopropyl)oxan-3-yl]carbamothioyl]benzamide
CID 123345809
N-[[6-cyclopropyl-3-(2,4-difluorophenyl)-4-(hydroxymethyl)oxan-3-yl]carbamothioyl]benzamide
CID 123518979
N-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide
CID 118435603
tert-butyl (3S,4R)-3-(benzoylcarbamothioylamino)-3-(2,5-difluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 90068823
N-[1-(3-bromo-4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]methanethioamide
CID 174657705
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-[[3-(5-bromo-2-fluorophenyl)-4-(1-hydroxyethyl)oxan-3-yl]carbamothioyl]benzamide;methoxymethylbenzene
CID 144644002
N-[[1-tert-butyl-4-(hydroxymethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamothioyl]benzamide
CID 90026067
N-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]oxan-3-yl]carbamothioyl]benzamide
CID 90253450
N-[(4S)-4-(3-bromo-4-fluorophenyl)-4,6,6-tris(methylamino)-5H-1,3-thiazin-2-yl]benzamide
CID 174649182
[(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethylsulfonyl)oxolan-3-yl]methyl imidazole-1-carboxylate
CID 135126226

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide?
The IUPAC name of N-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide (CID 122658668) is N-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide is CC(C)OC1CC(CO)C(NC(=S)NC(=O)c2ccccc2)(c2ccc(F)c(Br)c2)C1.
What is the InChIKey of N-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide?
The InChIKey is WRLZSSLLQQRCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrFN2O3S/c1-14(2)30-18-10-17(13-28)23(12-18,16-8-9-20(25)19(24)11-16)27-22(31)26-21(29)15-6-4-3-5-7-15/h3-9,11,14,17-18,28H,10,12-13H2,1-2H3,(H2,26,27,29,31).
What are the key properties of N-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide?
N-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide has a molecular weight of 509.44 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide is sourced from PubChem (CID 122658668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).