N-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide

C28H29FN2O3S — CID 91334876

IUPACN-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)N[C@@]1(c2ccccc2F)CC[C@H](OCc2ccccc2)C[C@@H]1CO)c1ccccc1
InChIInChI=1S/C28H29FN2O3S/c29-25-14-8-7-13-24(25)28(31-27(35)30-26(33)21-11-5-2-6-12-21)16-15-23(17-22(28)18-32)34-19-20-9-3-1-4-10-20/h1-14,22-23,32H,15-19H2,(H2,30,31,33,35)/t22-,23+,28+/m1/s1
InChIKeyPGHMUHHYHIRGNU-IWHLBADBSA-N
MW492.62 g/mol
LogP4.70
Rot. Bonds7

About N-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide

N-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide (PubChem CID 91334876) has the molecular formula C28H29FN2O3S and a molecular weight of 492.62 g/mol. Its IUPAC name is N-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide
PubChem CID91334876
Molecular FormulaC28H29FN2O3S
Molecular Weight492.62 g/mol
Exact Mass492.19
IUPAC NameN-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)N[C@@]1(c2ccccc2F)CC[C@H](OCc2ccccc2)C[C@@H]1CO)c1ccccc1
InChIInChI=1S/C28H29FN2O3S/c29-25-14-8-7-13-24(25)28(31-27(35)30-26(33)21-11-5-2-6-12-21)16-15-23(17-22(28)18-32)34-19-20-9-3-1-4-10-20/h1-14,22-23,32H,15-19H2,(H2,30,31,33,35)/t22-,23+,28+/m1/s1
InChIKeyPGHMUHHYHIRGNU-IWHLBADBSA-N
XLogP4.70
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.70
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,2R)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamoyl]benzamide
CID 59621335
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-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide
CID 122658668
N-[[3-(5-bromo-2-fluorophenyl)-4-(1-hydroxyethyl)oxan-3-yl]carbamothioyl]benzamide;methoxymethylbenzene
CID 144644002
N-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]oxan-3-yl]carbamothioyl]benzamide
CID 90253450
N-(1-adamantylcarbamothioyl)-3-phenylmethoxybenzamide
CID 4631773
[(2S,4R)-1-hydroperoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxycyclohexyl]methanol
CID 139257567
N-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide
CID 118435603
N-(cyclopropylcarbamothioyl)benzamide
CID 3620996
(1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride
CID 67641634
benzyl N-[(3S,4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-(trifluoromethyl)oxolan-3-yl]carbamate
CID 146414629

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide?
The IUPAC name of N-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide (CID 91334876) is N-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide is O=C(NC(=S)N[C@@]1(c2ccccc2F)CC[C@H](OCc2ccccc2)C[C@@H]1CO)c1ccccc1.
What is the InChIKey of N-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide?
The InChIKey is PGHMUHHYHIRGNU-IWHLBADBSA-N. The full InChI is InChI=1S/C28H29FN2O3S/c29-25-14-8-7-13-24(25)28(31-27(35)30-26(33)21-11-5-2-6-12-21)16-15-23(17-22(28)18-32)34-19-20-9-3-1-4-10-20/h1-14,22-23,32H,15-19H2,(H2,30,31,33,35)/t22-,23+,28+/m1/s1.
What are the key properties of N-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide?
N-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide has a molecular weight of 492.62 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide is sourced from PubChem (CID 91334876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).