N-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide

C18H20BrN3O3S2 — CID 118435603

IUPACN-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide
SMILESC[C@H]1C[C@@H](CO)[C@](NC(=S)NC(=O)c2ccccc2)(c2nc(Br)cs2)CO1
InChIInChI=1S/C18H20BrN3O3S2/c1-11-7-13(8-23)18(10-25-11,16-20-14(19)9-27-16)22-17(26)21-15(24)12-5-3-2-4-6-12/h2-6,9,11,13,23H,7-8,10H2,1H3,(H2,21,22,24,26)/t11-,13-,18-/m0/s1
InChIKeyJFBLKVJGORMTLO-FNFWKMNBSA-N
MW470.41 g/mol
LogP2.82
Rot. Bonds4

About N-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide

N-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide (PubChem CID 118435603) has the molecular formula C18H20BrN3O3S2 and a molecular weight of 470.41 g/mol. Its IUPAC name is N-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide
PubChem CID118435603
Molecular FormulaC18H20BrN3O3S2
Molecular Weight470.41 g/mol
Exact Mass469.01
IUPAC NameN-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide
SMILESC[C@H]1C[C@@H](CO)[C@](NC(=S)NC(=O)c2ccccc2)(c2nc(Br)cs2)CO1
InChIInChI=1S/C18H20BrN3O3S2/c1-11-7-13(8-23)18(10-25-11,16-20-14(19)9-27-16)22-17(26)21-15(24)12-5-3-2-4-6-12/h2-6,9,11,13,23H,7-8,10H2,1H3,(H2,21,22,24,26)/t11-,13-,18-/m0/s1
InChIKeyJFBLKVJGORMTLO-FNFWKMNBSA-N
XLogP2.82
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamic acid
CID 126720458
N-[[(7R,8R)-7-(4-bromo-1,3-thiazol-2-yl)-8-(hydroxymethyl)-5-oxaspiro[3.5]nonan-7-yl]carbamothioyl]benzamide
CID 126715608
benzyl N-[(3R,4S,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-ethenyl-6-methyloxan-3-yl]carbamate
CID 126737552
N-[(4aR,6S,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 118435542
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-[[1-(3-bromo-4-fluorophenyl)-2-(hydroxymethyl)-4-propan-2-yloxycyclopentyl]carbamothioyl]benzamide
CID 122658668
N-[[(1S,2S,4S)-1-(2-fluorophenyl)-2-(hydroxymethyl)-4-phenylmethoxycyclohexyl]carbamothioyl]benzamide
CID 91334876
N-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 126715754
N-[[1-tert-butyl-4-(hydroxymethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamothioyl]benzamide
CID 90026067
N-[(3S,4R,6S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-6-methyloxan-3-yl]-2,2,2-trifluoroacetamide
CID 121372447
N-[[(3S,4R,6R)-6-cyclopropyl-3-(2,4-difluorophenyl)-4-[(1S)-1-hydroxyethyl]oxan-3-yl]carbamothioyl]benzamide
CID 90253450

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide?
The IUPAC name of N-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide (CID 118435603) is N-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide?
The canonical SMILES for N-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide is C[C@H]1C[C@@H](CO)[C@](NC(=S)NC(=O)c2ccccc2)(c2nc(Br)cs2)CO1.
What is the InChIKey of N-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide?
The InChIKey is JFBLKVJGORMTLO-FNFWKMNBSA-N. The full InChI is InChI=1S/C18H20BrN3O3S2/c1-11-7-13(8-23)18(10-25-11,16-20-14(19)9-27-16)22-17(26)21-15(24)12-5-3-2-4-6-12/h2-6,9,11,13,23H,7-8,10H2,1H3,(H2,21,22,24,26)/t11-,13-,18-/m0/s1.
What are the key properties of N-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide?
N-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide has a molecular weight of 470.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4R,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-(hydroxymethyl)-6-methyloxan-3-yl]carbamothioyl]benzamide is sourced from PubChem (CID 118435603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).