3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-(3-ethoxypropylamino)-1,3,4-thiadiazole-2-thione

C16H23ClN4OS2 — CID 9279319

IUPAC3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-(3-ethoxypropylamino)-1,3,4-thiadiazole-2-thione
SMILESCCOCCCNc1nn(CN(C)Cc2ccc(Cl)cc2)c(=S)s1
InChIInChI=1S/C16H23ClN4OS2/c1-3-22-10-4-9-18-15-19-21(16(23)24-15)12-20(2)11-13-5-7-14(17)8-6-13/h5-8H,3-4,9-12H2,1-2H3,(H,18,19)
InChIKeyNKUIXWCXDKBBLI-UHFFFAOYSA-N
MW386.97 g/mol
LogP4.26
Rot. Bonds10

About 3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-(3-ethoxypropylamino)-1,3,4-thiadiazole-2-thione

3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-(3-ethoxypropylamino)-1,3,4-thiadiazole-2-thione (PubChem CID 9279319) has the molecular formula C16H23ClN4OS2 and a molecular weight of 386.97 g/mol. Its IUPAC name is 3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-(3-ethoxypropylamino)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-(3-ethoxypropylamino)-1,3,4-thiadiazole-2-thione
PubChem CID9279319
Molecular FormulaC16H23ClN4OS2
Molecular Weight386.97 g/mol
Exact Mass386.10
IUPAC Name3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-(3-ethoxypropylamino)-1,3,4-thiadiazole-2-thione
SMILESCCOCCCNc1nn(CN(C)Cc2ccc(Cl)cc2)c(=S)s1
InChIInChI=1S/C16H23ClN4OS2/c1-3-22-10-4-9-18-15-19-21(16(23)24-15)12-20(2)11-13-5-7-14(17)8-6-13/h5-8H,3-4,9-12H2,1-2H3,(H,18,19)
InChIKeyNKUIXWCXDKBBLI-UHFFFAOYSA-N
XLogP4.26
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.97
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione
CID 9243566
N-(3-ethoxypropyl)-N'-methyl-N'-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 62574333
methyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate
CID 25337417
3-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
CID 9318489
N-methyl-4-[[methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323541
3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione
CID 46664888
4-[[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]methyl]-N-methylbenzamide
CID 27393082
5-(tert-butylamino)-3-[[2-(4-methoxyphenoxy)ethyl-methylamino]methyl]-1,3,4-thiadiazole-2-thione
CID 18125954
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-ethoxypropyl)butanamide
CID 51253386
3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine
CID 116514718
6-chloro-N-(3-ethoxypropyl)pyridin-2-amine
CID 53410274
N'-[2-(4-chlorophenyl)ethyl]-N-(3-ethoxypropyl)oxamide
CID 125144861

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-(3-ethoxypropylamino)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-(3-ethoxypropylamino)-1,3,4-thiadiazole-2-thione (CID 9279319) is 3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-(3-ethoxypropylamino)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-(3-ethoxypropylamino)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-(3-ethoxypropylamino)-1,3,4-thiadiazole-2-thione is CCOCCCNc1nn(CN(C)Cc2ccc(Cl)cc2)c(=S)s1.
What is the InChIKey of 3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-(3-ethoxypropylamino)-1,3,4-thiadiazole-2-thione?
The InChIKey is NKUIXWCXDKBBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4OS2/c1-3-22-10-4-9-18-15-19-21(16(23)24-15)12-20(2)11-13-5-7-14(17)8-6-13/h5-8H,3-4,9-12H2,1-2H3,(H,18,19).
What are the key properties of 3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-(3-ethoxypropylamino)-1,3,4-thiadiazole-2-thione?
3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-(3-ethoxypropylamino)-1,3,4-thiadiazole-2-thione has a molecular weight of 386.97 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-(3-ethoxypropylamino)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 9279319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).