4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide

C14H22N2OS — CID 114482038

IUPAC4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide
SMILESCCN(CCCO)Cc1ccc(C(N)=S)cc1C
InChIInChI=1S/C14H22N2OS/c1-3-16(7-4-8-17)10-13-6-5-12(14(15)18)9-11(13)2/h5-6,9,17H,3-4,7-8,10H2,1-2H3,(H2,15,18)
InChIKeyNPVGERUEPDZKBS-UHFFFAOYSA-N
MW266.41 g/mol
LogP1.83
Rot. Bonds7

About 4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide

4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide (PubChem CID 114482038) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide
PubChem CID114482038
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide
SMILESCCN(CCCO)Cc1ccc(C(N)=S)cc1C
InChIInChI=1S/C14H22N2OS/c1-3-16(7-4-8-17)10-13-6-5-12(14(15)18)9-11(13)2/h5-6,9,17H,3-4,7-8,10H2,1-2H3,(H2,15,18)
InChIKeyNPVGERUEPDZKBS-UHFFFAOYSA-N
XLogP1.83
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 51.83
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

4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 113468697
4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107199866
4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481954
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107479970
4-[[butyl(ethyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114483347
4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide
CID 114481703
3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide
CID 114481751
4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481829
4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid
CID 114485386
3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 114481857
4-[[3-hydroxypropyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114230260
3-[[4-(aminomethyl)-2-chlorophenyl]methyl-ethylamino]propan-1-ol
CID 102663095

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide (CID 114482038) is 4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide is CCN(CCCO)Cc1ccc(C(N)=S)cc1C.
What is the InChIKey of 4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide?
The InChIKey is NPVGERUEPDZKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-3-16(7-4-8-17)10-13-6-5-12(14(15)18)9-11(13)2/h5-6,9,17H,3-4,7-8,10H2,1-2H3,(H2,15,18).
What are the key properties of 4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide?
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide has a molecular weight of 266.41 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114482038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).