4-[1-hydroxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethyl]benzenecarbothioamide

C14H22N2OS2 — CID 112659888

IUPAC4-[1-hydroxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethyl]benzenecarbothioamide
SMILESCSCC(C)N(C)CC(O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H22N2OS2/c1-10(9-19-3)16(2)8-13(17)11-4-6-12(7-5-11)14(15)18/h4-7,10,13,17H,8-9H2,1-3H3,(H2,15,18)
InChIKeyYTWABGKSAUVGGI-UHFFFAOYSA-N
MW298.48 g/mol
LogP2.04
Rot. Bonds7

About 4-[1-hydroxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethyl]benzenecarbothioamide

4-[1-hydroxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethyl]benzenecarbothioamide (PubChem CID 112659888) has the molecular formula C14H22N2OS2 and a molecular weight of 298.48 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[1-hydroxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethyl]benzenecarbothioamide
PubChem CID112659888
Molecular FormulaC14H22N2OS2
Molecular Weight298.48 g/mol
Exact Mass298.12
IUPAC Name4-[1-hydroxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethyl]benzenecarbothioamide
SMILESCSCC(C)N(C)CC(O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H22N2OS2/c1-10(9-19-3)16(2)8-13(17)11-4-6-12(7-5-11)14(15)18/h4-7,10,13,17H,8-9H2,1-3H3,(H2,15,18)
InChIKeyYTWABGKSAUVGGI-UHFFFAOYSA-N
XLogP2.04
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-hydroxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethyl]benzenecarbothioamide 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-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide
CID 61429133
4-[2-(dibutylamino)-1-hydroxyethyl]benzenecarbothioamide
CID 43290538
4-[2-[ethyl(propyl)amino]-1-hydroxyethyl]benzenecarbothioamide
CID 43290632
4-[1-hydroxy-2-[2-methoxyethyl(methyl)amino]ethyl]benzenecarbothioamide
CID 61427205
1-(4-chlorophenyl)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propan-1-ol
CID 112665146
4-[2-[butyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzenecarbothioamide
CID 61447928
4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide
CID 63207806
1-(4-aminophenyl)-2-[methyl(4-methylpentan-2-yl)amino]ethanol
CID 55055823
4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide
CID 115985863
4-[1-hydroxy-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]benzenecarbothioamide
CID 61426534
4-carbamothioyl-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzamide
CID 112659645
4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide
CID 62336591

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethyl]benzenecarbothioamide?
The IUPAC name of 4-[1-hydroxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethyl]benzenecarbothioamide (CID 112659888) is 4-[1-hydroxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[1-hydroxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethyl]benzenecarbothioamide?
The canonical SMILES for 4-[1-hydroxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethyl]benzenecarbothioamide is CSCC(C)N(C)CC(O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethyl]benzenecarbothioamide?
The InChIKey is YTWABGKSAUVGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS2/c1-10(9-19-3)16(2)8-13(17)11-4-6-12(7-5-11)14(15)18/h4-7,10,13,17H,8-9H2,1-3H3,(H2,15,18).
What are the key properties of 4-[1-hydroxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethyl]benzenecarbothioamide?
4-[1-hydroxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethyl]benzenecarbothioamide has a molecular weight of 298.48 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethyl]benzenecarbothioamide is sourced from PubChem (CID 112659888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).