5-(tert-butylamino)-3-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione

C17H26N4O2S2 — CID 18125954

IUPAC5-(tert-butylamino)-3-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione
SMILESCOc1ccc(OCCN(C)Cn2nc(NC(C)(C)C)sc2=S)cc1
InChIInChI=1S/C17H26N4O2S2/c1-17(2,3)18-15-19-21(16(24)25-15)12-20(4)10-11-23-14-8-6-13(22-5)7-9-14/h6-9H,10-12H2,1-5H3,(H,18,19)
InChIKeyCHIGDLFSJHYMDR-UHFFFAOYSA-N
MW382.56 g/mol
LogP3.86
Rot. Bonds8

About 5-(tert-butylamino)-3-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione

5-(tert-butylamino)-3-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione (PubChem CID 18125954) has the molecular formula C17H26N4O2S2 and a molecular weight of 382.56 g/mol. Its IUPAC name is 5-(tert-butylamino)-3-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(tert-butylamino)-3-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione
PubChem CID18125954
Molecular FormulaC17H26N4O2S2
Molecular Weight382.56 g/mol
Exact Mass382.15
IUPAC Name5-(tert-butylamino)-3-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione
SMILESCOc1ccc(OCCN(C)Cn2nc(NC(C)(C)C)sc2=S)cc1
InChIInChI=1S/C17H26N4O2S2/c1-17(2,3)18-15-19-21(16(24)25-15)12-20(4)10-11-23-14-8-6-13(22-5)7-9-14/h6-9H,10-12H2,1-5H3,(H,18,19)
InChIKeyCHIGDLFSJHYMDR-UHFFFAOYSA-N
XLogP3.86
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(tert-butylamino)-3-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione 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

5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 18084699
1-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-methylpropan-2-ol
CID 78927381
3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
CID 9318489
4-(3-methoxyphenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 17482083
5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione
CID 55434605
5-(2-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 18081610
6-tert-butyl-2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]pyridazin-3-one
CID 56824073
methyl 3-[2-(4-methoxyphenoxy)ethyl-methylamino]propanoate
CID 60654331
N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methoxy-N-methylaniline
CID 110455054
2-[4-[2-(4-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylethanamine
CID 171715461
2-bromo-N-[2-(4-methoxyphenoxy)ethyl]-N-methylpropan-1-amine
CID 80666794
1-chloro-N-[2-(4-methoxyphenoxy)ethyl]-N,2-dimethylpropan-2-amine
CID 113476446

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylamino)-3-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(tert-butylamino)-3-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione (CID 18125954) is 5-(tert-butylamino)-3-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(tert-butylamino)-3-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(tert-butylamino)-3-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione is COc1ccc(OCCN(C)Cn2nc(NC(C)(C)C)sc2=S)cc1.
What is the InChIKey of 5-(tert-butylamino)-3-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is CHIGDLFSJHYMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S2/c1-17(2,3)18-15-19-21(16(24)25-15)12-20(4)10-11-23-14-8-6-13(22-5)7-9-14/h6-9H,10-12H2,1-5H3,(H,18,19).
What are the key properties of 5-(tert-butylamino)-3-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione?
5-(tert-butylamino)-3-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 382.56 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylamino)-3-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 18125954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).