4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide

C15H24N2OS — CID 107199866

IUPAC4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN(C)CCCCCO
InChIInChI=1S/C15H24N2OS/c1-12-10-13(15(16)19)6-7-14(12)11-17(2)8-4-3-5-9-18/h6-7,10,18H,3-5,8-9,11H2,1-2H3,(H2,16,19)
InChIKeyIEUHYQFZQSODGM-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.22
Rot. Bonds8

About 4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide

4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide (PubChem CID 107199866) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide
PubChem CID107199866
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN(C)CCCCCO
InChIInChI=1S/C15H24N2OS/c1-12-10-13(15(16)19)6-7-14(12)11-17(2)8-4-3-5-9-18/h6-7,10,18H,3-5,8-9,11H2,1-2H3,(H2,16,19)
InChIKeyIEUHYQFZQSODGM-UHFFFAOYSA-N
XLogP2.22
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 107200228
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114482038
4-[[3-hydroxypropyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114230260
2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide
CID 114481737
5-[(2,5-dimethylphenyl)methyl-methylamino]pentan-1-ol
CID 106547731
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107479970
4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide
CID 114481716
3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide
CID 114481751
4-[[3-(dimethylamino)propyl-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482608
4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzamide
CID 114484817
3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide
CID 107200217
3-methyl-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 114481924

Frequently Asked Questions

What is the IUPAC name of 4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide (CID 107199866) is 4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1CN(C)CCCCCO.
What is the InChIKey of 4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide?
The InChIKey is IEUHYQFZQSODGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-12-10-13(15(16)19)6-7-14(12)11-17(2)8-4-3-5-9-18/h6-7,10,18H,3-5,8-9,11H2,1-2H3,(H2,16,19).
What are the key properties of 4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide?
4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide has a molecular weight of 280.44 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107199866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).