N-(aminocarbamothioyl)-2-hydroxy-N-methyl-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanamide

C21H21F3N4O3S — CID 175781807

IUPACN-(aminocarbamothioyl)-2-hydroxy-N-methyl-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanamide
SMILESCC(c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(O)C(=O)N(C)C(=S)NN
InChIInChI=1S/C21H21F3N4O3S/c1-11(17(29)19(31)27(2)20(32)26-25)12-5-3-6-13(9-12)28-10-15-14(18(28)30)7-4-8-16(15)21(22,23)24/h3-9,11,17,29H,10,25H2,1-2H3,(H,26,32)
InChIKeyLNJYQNLMEIZIDS-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.54
Rot. Bonds4

About N-(aminocarbamothioyl)-2-hydroxy-N-methyl-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanamide

N-(aminocarbamothioyl)-2-hydroxy-N-methyl-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanamide (PubChem CID 175781807) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is N-(aminocarbamothioyl)-2-hydroxy-N-methyl-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanamide.

Molecular Properties

Compound NameN-(aminocarbamothioyl)-2-hydroxy-N-methyl-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanamide
PubChem CID175781807
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC NameN-(aminocarbamothioyl)-2-hydroxy-N-methyl-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanamide
SMILESCC(c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(O)C(=O)N(C)C(=S)NN
InChIInChI=1S/C21H21F3N4O3S/c1-11(17(29)19(31)27(2)20(32)26-25)12-5-3-6-13(9-12)28-10-15-14(18(28)30)7-4-8-16(15)21(22,23)24/h3-9,11,17,29H,10,25H2,1-2H3,(H,26,32)
InChIKeyLNJYQNLMEIZIDS-UHFFFAOYSA-N
XLogP2.54
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(aminocarbamothioyl)-2-hydroxy-N-methyl-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanamide?
The IUPAC name of N-(aminocarbamothioyl)-2-hydroxy-N-methyl-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanamide (CID 175781807) is N-(aminocarbamothioyl)-2-hydroxy-N-methyl-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanamide.
What is the SMILES notation for N-(aminocarbamothioyl)-2-hydroxy-N-methyl-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanamide?
The canonical SMILES for N-(aminocarbamothioyl)-2-hydroxy-N-methyl-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanamide is CC(c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(O)C(=O)N(C)C(=S)NN.
What is the InChIKey of N-(aminocarbamothioyl)-2-hydroxy-N-methyl-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanamide?
The InChIKey is LNJYQNLMEIZIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c1-11(17(29)19(31)27(2)20(32)26-25)12-5-3-6-13(9-12)28-10-15-14(18(28)30)7-4-8-16(15)21(22,23)24/h3-9,11,17,29H,10,25H2,1-2H3,(H,26,32).
What are the key properties of N-(aminocarbamothioyl)-2-hydroxy-N-methyl-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanamide?
N-(aminocarbamothioyl)-2-hydroxy-N-methyl-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanamide has a molecular weight of 466.49 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminocarbamothioyl)-2-hydroxy-N-methyl-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanamide is sourced from PubChem (CID 175781807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).