4-[[benzyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide

C17H20N2OS — CID 62116338

IUPAC4-[[benzyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN(CCO)Cc2ccccc2)cc1
InChIInChI=1S/C17H20N2OS/c18-17(21)16-8-6-15(7-9-16)13-19(10-11-20)12-14-4-2-1-3-5-14/h1-9,20H,10-13H2,(H2,18,21)
InChIKeyMBJLUOVQUUQZON-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.32
Rot. Bonds7

About 4-[[benzyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide

4-[[benzyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide (PubChem CID 62116338) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 4-[[benzyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[[benzyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
PubChem CID62116338
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name4-[[benzyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN(CCO)Cc2ccccc2)cc1
InChIInChI=1S/C17H20N2OS/c18-17(21)16-8-6-15(7-9-16)13-19(10-11-20)12-14-4-2-1-3-5-14/h1-9,20H,10-13H2,(H2,18,21)
InChIKeyMBJLUOVQUUQZON-UHFFFAOYSA-N
XLogP2.32
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.32
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-[(4-fluorophenyl)methyl]amino]ethanol
CID 14800643
2-[benzyl-[(4-bromophenyl)methyl]amino]ethanol;hydrochloride
CID 2845478
2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[benzyl(2-hydroxyethyl)amino]ethanol
CID 158603014
4-[[benzyl(2-hydroxyethyl)amino]methyl]-N-methylbenzamide
CID 111110287
4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
CID 54995340
2-[benzyl(4-phenylbutyl)amino]ethanol
CID 114334509
2-[benzyl(2-fluoroethyl)amino]ethanol
CID 80601443
2-[benzyl-[(3,5-dimethylphenyl)methyl]amino]ethanol
CID 60684939
3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
CID 107479915
2-[benzyl(2-hydroxyethyl)amino]-1-(4-fluorophenyl)ethanone
CID 62114939
2-[benzyl-[(2,6-dichlorophenyl)methyl]amino]ethanol
CID 6456340
2-[benzyl(nonyl)amino]ethanol
CID 63469962

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-[[benzyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide (CID 62116338) is 4-[[benzyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[[benzyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-[[benzyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide is NC(=S)c1ccc(CN(CCO)Cc2ccccc2)cc1.
What is the InChIKey of 4-[[benzyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is MBJLUOVQUUQZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c18-17(21)16-8-6-15(7-9-16)13-19(10-11-20)12-14-4-2-1-3-5-14/h1-9,20H,10-13H2,(H2,18,21).
What are the key properties of 4-[[benzyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide?
4-[[benzyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide has a molecular weight of 300.43 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 62116338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).