2-methylsulfanyl-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol

C13H18N2OS3 — CID 111440333

IUPAC2-methylsulfanyl-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol
SMILESCSC(CO)C(C)NCc1csc(-c2cccs2)n1
InChIInChI=1S/C13H18N2OS3/c1-9(12(7-16)17-2)14-6-10-8-19-13(15-10)11-4-3-5-18-11/h3-5,8-9,12,14,16H,6-7H2,1-2H3
InChIKeyAEGCPPIOWMXLSP-UHFFFAOYSA-N
MW314.50 g/mol
LogP3.07
Rot. Bonds7

About 2-methylsulfanyl-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol

2-methylsulfanyl-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol (PubChem CID 111440333) has the molecular formula C13H18N2OS3 and a molecular weight of 314.50 g/mol. Its IUPAC name is 2-methylsulfanyl-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol
PubChem CID111440333
Molecular FormulaC13H18N2OS3
Molecular Weight314.50 g/mol
Exact Mass314.06
IUPAC Name2-methylsulfanyl-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol
SMILESCSC(CO)C(C)NCc1csc(-c2cccs2)n1
InChIInChI=1S/C13H18N2OS3/c1-9(12(7-16)17-2)14-6-10-8-19-13(15-10)11-4-3-5-18-11/h3-5,8-9,12,14,16H,6-7H2,1-2H3
InChIKeyAEGCPPIOWMXLSP-UHFFFAOYSA-N
XLogP3.07
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methylsulfanyl-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol 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

3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-2-methylsulfanylbutan-1-ol
CID 103685135
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol
CID 103685009
N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]butan-2-amine
CID 82515815
3-methyl-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-2-ol
CID 111421916
2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propan-1-ol
CID 115089100
3-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160624
2-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol
CID 111448602
2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 43170823
1-(1-hydroxy-2-methylpropan-2-yl)-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 121495515
(2R)-1-(4-methylpyrazol-1-yl)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]propan-2-amine
CID 95287787
2-methyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)propanoic acid
CID 116889272
2-methyl-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]cyclopropan-1-amine
CID 115614557

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol (CID 111440333) is 2-methylsulfanyl-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol is CSC(CO)C(C)NCc1csc(-c2cccs2)n1.
What is the InChIKey of 2-methylsulfanyl-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol?
The InChIKey is AEGCPPIOWMXLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS3/c1-9(12(7-16)17-2)14-6-10-8-19-13(15-10)11-4-3-5-18-11/h3-5,8-9,12,14,16H,6-7H2,1-2H3.
What are the key properties of 2-methylsulfanyl-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol?
2-methylsulfanyl-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol has a molecular weight of 314.50 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol is sourced from PubChem (CID 111440333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).