2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide

C14H19F3N2OS — CID 65339120

IUPAC2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
SMILESCOc1ccc(CN(CC(F)(F)F)C(C)C)cc1C(N)=S
InChIInChI=1S/C14H19F3N2OS/c1-9(2)19(8-14(15,16)17)7-10-4-5-12(20-3)11(6-10)13(18)21/h4-6,9H,7-8H2,1-3H3,(H2,18,21)
InChIKeyOCTCNNAPHHXXIX-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.10
Rot. Bonds6

About 2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide

2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide (PubChem CID 65339120) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
PubChem CID65339120
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
SMILESCOc1ccc(CN(CC(F)(F)F)C(C)C)cc1C(N)=S
InChIInChI=1S/C14H19F3N2OS/c1-9(2)19(8-14(15,16)17)7-10-4-5-12(20-3)11(6-10)13(18)21/h4-6,9H,7-8H2,1-3H3,(H2,18,21)
InChIKeyOCTCNNAPHHXXIX-UHFFFAOYSA-N
XLogP3.10
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 65339643
2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
CID 106790768
5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide
CID 103189034
2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide
CID 65339734
2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
CID 106788163
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339207
2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide
CID 65339589
2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82982114
5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065908
2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 107879293
2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol
CID 54995973
5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65343894

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide (CID 65339120) is 2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide is COc1ccc(CN(CC(F)(F)F)C(C)C)cc1C(N)=S.
What is the InChIKey of 2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is OCTCNNAPHHXXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c1-9(2)19(8-14(15,16)17)7-10-4-5-12(20-3)11(6-10)13(18)21/h4-6,9H,7-8H2,1-3H3,(H2,18,21).
What are the key properties of 2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide?
2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide has a molecular weight of 320.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 65339120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).