N-[[(2R,4R)-2-(6-bromo-3-fluoro-2-pyridinyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]carbamothioyl]benzamide

C18H14BrF6N3O2S — CID 137499166

IUPACN-[[(2R,4R)-2-(6-bromo-3-fluoro-2-pyridinyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]carbamothioyl]benzamide
SMILESC[C@@](NC(=S)NC(=O)c1ccccc1)(c1nc(Br)ccc1F)C(F)(F)[C@@H](O)C(F)(F)F
InChIInChI=1S/C18H14BrF6N3O2S/c1-16(12-10(20)7-8-11(19)26-12,17(21,22)14(30)18(23,24)25)28-15(31)27-13(29)9-5-3-2-4-6-9/h2-8,14,30H,1H3,(H2,27,28,29,31)/t14-,16-/m1/s1
InChIKeyJWYWEMKWCMIKDA-GDBMZVCRSA-N
MW530.29 g/mol
LogP4.06
Rot. Bonds5

About N-[[(2R,4R)-2-(6-bromo-3-fluoro-2-pyridinyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]carbamothioyl]benzamide

N-[[(2R,4R)-2-(6-bromo-3-fluoro-2-pyridinyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]carbamothioyl]benzamide (PubChem CID 137499166) has the molecular formula C18H14BrF6N3O2S and a molecular weight of 530.29 g/mol. Its IUPAC name is N-[[(2R,4R)-2-(6-bromo-3-fluoro-2-pyridinyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[(2R,4R)-2-(6-bromo-3-fluoro-2-pyridinyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]carbamothioyl]benzamide
PubChem CID137499166
Molecular FormulaC18H14BrF6N3O2S
Molecular Weight530.29 g/mol
Exact Mass528.99
IUPAC NameN-[[(2R,4R)-2-(6-bromo-3-fluoro-2-pyridinyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]carbamothioyl]benzamide
SMILESC[C@@](NC(=S)NC(=O)c1ccccc1)(c1nc(Br)ccc1F)C(F)(F)[C@@H](O)C(F)(F)F
InChIInChI=1S/C18H14BrF6N3O2S/c1-16(12-10(20)7-8-11(19)26-12,17(21,22)14(30)18(23,24)25)28-15(31)27-13(29)9-5-3-2-4-6-9/h2-8,14,30H,1H3,(H2,27,28,29,31)/t14-,16-/m1/s1
InChIKeyJWYWEMKWCMIKDA-GDBMZVCRSA-N
XLogP4.06
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.29
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[(2R,3R)-2-(5-bromo-2-fluorophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,1,3-trifluorobutan-2-yl]carbamothioyl]benzamide
CID 90221740
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
4-amino-4-(6-bromo-3-fluoro-2-pyridinyl)-1,1,1-trifluoropentan-2-ol
CID 123881675
N-[[2-(2,4-difluorophenyl)-4-hydroxy-4-(3-methyl-1,2-oxazol-4-yl)butan-2-yl]carbamothioyl]benzamide
CID 90238863
N-(trifluoromethylcarbamoyl)benzamide
CID 154349389
N-[(2-bromo-5-chloro-3-fluorophenyl)carbamothioyl]benzamide
CID 166065762
4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide
CID 880254
N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 46192848
N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 89373096
N-(1,1-difluoro-2-methylsulfinylethyl)benzamide
CID 170534908
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
N-carbamothioylbenzamide;naphthalene
CID 20980035

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4R)-2-(6-bromo-3-fluoro-2-pyridinyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]carbamothioyl]benzamide?
The IUPAC name of N-[[(2R,4R)-2-(6-bromo-3-fluoro-2-pyridinyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]carbamothioyl]benzamide (CID 137499166) is N-[[(2R,4R)-2-(6-bromo-3-fluoro-2-pyridinyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[(2R,4R)-2-(6-bromo-3-fluoro-2-pyridinyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]carbamothioyl]benzamide?
The canonical SMILES for N-[[(2R,4R)-2-(6-bromo-3-fluoro-2-pyridinyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]carbamothioyl]benzamide is C[C@@](NC(=S)NC(=O)c1ccccc1)(c1nc(Br)ccc1F)C(F)(F)[C@@H](O)C(F)(F)F.
What is the InChIKey of N-[[(2R,4R)-2-(6-bromo-3-fluoro-2-pyridinyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]carbamothioyl]benzamide?
The InChIKey is JWYWEMKWCMIKDA-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H14BrF6N3O2S/c1-16(12-10(20)7-8-11(19)26-12,17(21,22)14(30)18(23,24)25)28-15(31)27-13(29)9-5-3-2-4-6-9/h2-8,14,30H,1H3,(H2,27,28,29,31)/t14-,16-/m1/s1.
What are the key properties of N-[[(2R,4R)-2-(6-bromo-3-fluoro-2-pyridinyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]carbamothioyl]benzamide?
N-[[(2R,4R)-2-(6-bromo-3-fluoro-2-pyridinyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]carbamothioyl]benzamide has a molecular weight of 530.29 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4R)-2-(6-bromo-3-fluoro-2-pyridinyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]carbamothioyl]benzamide is sourced from PubChem (CID 137499166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).