2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide

C16H17FN2OS — CID 79517544

IUPAC2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1N(CCO)Cc1ccccc1
InChIInChI=1S/C16H17FN2OS/c17-13-7-4-8-14(15(13)16(18)21)19(9-10-20)11-12-5-2-1-3-6-12/h1-8,20H,9-11H2,(H2,18,21)
InChIKeySQHLGDJZKHBESQ-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.46
Rot. Bonds6

About 2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide

2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide (PubChem CID 79517544) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide
PubChem CID79517544
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1N(CCO)Cc1ccccc1
InChIInChI=1S/C16H17FN2OS/c17-13-7-4-8-14(15(13)16(18)21)19(9-10-20)11-12-5-2-1-3-6-12/h1-8,20H,9-11H2,(H2,18,21)
InChIKeySQHLGDJZKHBESQ-UHFFFAOYSA-N
XLogP2.46
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl(2-hydroxyethyl)amino]-6-bromobenzenecarboximidamide
CID 114883755
6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide
CID 64593716
2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide
CID 82960777
3-[benzyl(2-hydroxyethyl)amino]-2-methylphenol
CID 141277151
2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol
CID 116735819
2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
CID 79512885
2-[2-fluoro-N-(2-hydroxyethyl)anilino]ethanol
CID 94254513
2-[2-[benzyl(2-hydroxyethyl)amino]-4-fluorophenyl]acetamide
CID 140564775
2-(2-amino-N-benzyl-5-chloroanilino)ethanol
CID 115468874
2-(aminomethyl)-N-benzyl-3-fluoro-N-propylaniline
CID 79517983
3-(N-benzyl-2-cyano-3-fluoroanilino)propanamide
CID 133383931
2-[N-benzyl-2-(trifluoromethylsulfonyl)anilino]ethanol
CID 113222214

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide (CID 79517544) is 2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide is NC(=S)c1c(F)cccc1N(CCO)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide?
The InChIKey is SQHLGDJZKHBESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c17-13-7-4-8-14(15(13)16(18)21)19(9-10-20)11-12-5-2-1-3-6-12/h1-8,20H,9-11H2,(H2,18,21).
What are the key properties of 2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide?
2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide has a molecular weight of 304.39 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79517544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).