4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide

C13H17F3N2OS — CID 107479970

IUPAC4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN(CCO)CC(F)(F)F
InChIInChI=1S/C13H17F3N2OS/c1-9-6-10(12(17)20)2-3-11(9)7-18(4-5-19)8-13(14,15)16/h2-3,6,19H,4-5,7-8H2,1H3,(H2,17,20)
InChIKeyRQYDJOZBCVRKFQ-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.99
Rot. Bonds6

About 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide

4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide (PubChem CID 107479970) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide
PubChem CID107479970
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN(CCO)CC(F)(F)F
InChIInChI=1S/C13H17F3N2OS/c1-9-6-10(12(17)20)2-3-11(9)7-18(4-5-19)8-13(14,15)16/h2-3,6,19H,4-5,7-8H2,1H3,(H2,17,20)
InChIKeyRQYDJOZBCVRKFQ-UHFFFAOYSA-N
XLogP1.99
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114482038
3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 102666186
4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107199866
3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 61235792
2-[(2-chloro-4-methylphenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107485767
2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzamide
CID 107485874
4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
CID 107480934
3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60892532
4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481954
4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481829
N-[[4-(aminomethyl)-2-methylphenyl]methyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 114478730
4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997808

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide (CID 107479970) is 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1CN(CCO)CC(F)(F)F.
What is the InChIKey of 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide?
The InChIKey is RQYDJOZBCVRKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-9-6-10(12(17)20)2-3-11(9)7-18(4-5-19)8-13(14,15)16/h2-3,6,19H,4-5,7-8H2,1H3,(H2,17,20).
What are the key properties of 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide?
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide has a molecular weight of 306.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107479970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).