3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol;hydrobromide

C18H20BrN3OS — CID 11407090

IUPAC3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol;hydrobromide
SMILESBr.Cc1cccc(-n2s/c(=N/CCCO)nc2-c2ccccc2)c1
InChIInChI=1S/C18H19N3OS.BrH/c1-14-7-5-10-16(13-14)21-17(15-8-3-2-4-9-15)20-18(23-21)19-11-6-12-22;/h2-5,7-10,13,22H,6,11-12H2,1H3;1H/b19-18+;
InChIKeyGHKKJTDGEVFZAW-LTRPLHCISA-N
MW406.35 g/mol
LogP3.77
Rot. Bonds5

About 3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol;hydrobromide

3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol;hydrobromide (PubChem CID 11407090) has the molecular formula C18H20BrN3OS and a molecular weight of 406.35 g/mol. Its IUPAC name is 3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol;hydrobromide.

Molecular Properties

Compound Name3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol;hydrobromide
PubChem CID11407090
Molecular FormulaC18H20BrN3OS
Molecular Weight406.35 g/mol
Exact Mass405.05
IUPAC Name3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol;hydrobromide
SMILESBr.Cc1cccc(-n2s/c(=N/CCCO)nc2-c2ccccc2)c1
InChIInChI=1S/C18H19N3OS.BrH/c1-14-7-5-10-16(13-14)21-17(15-8-3-2-4-9-15)20-18(23-21)19-11-6-12-22;/h2-5,7-10,13,22H,6,11-12H2,1H3;1H/b19-18+;
InChIKeyGHKKJTDGEVFZAW-LTRPLHCISA-N
XLogP3.77
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methanamine, N-(2,3-diphenyl-1,2,4-thiadiazol-5(2H)-ylidene)-
CID 682802
SCH-202676 hydrobromide
CID 11957689
(E)-N-(2,3-diphenyl-1,2,4-thiadiazol-5(2H)-yliden
CID 11165763
2-[(2,3-Diphenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrochloride
CID 56965124
5-(2-Hydroxyethylimino)-2-(1-naphthyl)-3-phenyl-2,5-dihydro-1,2,4-thiadiazole hydrobromide
CID 57326394
Methyl-[3-phenyl-2-m-tolyl-2H-[1,2,4]thiadiazol-(5E)-ylidene]-amine
CID 10016584
2-[(2,3-Diphenyl-1,2,4-thiadiazol-5(2H)-ylidene)amino]ethanol hydrobromide
CID 46902082
Ethyl 2-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]acetate;hydrobromide
CID 57326116
Ethyl 2-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]acetate
CID 57326117
5-Pentylimino-2,3-diphenyl-2,5-dihydro-1,2,4-thiadiazole hydrobromide
CID 57326216
N-(2,3-diphenyl-2,5-dihydro-1,2,4-thiadiazol-5-ylidene)acetamide
CID 912894
[2,3-Di-p-tolyl-2H-[1,2,4]thiadiazol-(5E)-ylidene]-ethyl-amine
CID 10086671

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol;hydrobromide?
The IUPAC name of 3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol;hydrobromide (CID 11407090) is 3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol;hydrobromide.
What is the SMILES notation for 3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol;hydrobromide?
The canonical SMILES for 3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol;hydrobromide is Br.Cc1cccc(-n2s/c(=N/CCCO)nc2-c2ccccc2)c1.
What is the InChIKey of 3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol;hydrobromide?
The InChIKey is GHKKJTDGEVFZAW-LTRPLHCISA-N. The full InChI is InChI=1S/C18H19N3OS.BrH/c1-14-7-5-10-16(13-14)21-17(15-8-3-2-4-9-15)20-18(23-21)19-11-6-12-22;/h2-5,7-10,13,22H,6,11-12H2,1H3;1H/b19-18+;.
What are the key properties of 3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol;hydrobromide?
3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol;hydrobromide has a molecular weight of 406.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol;hydrobromide is sourced from PubChem (CID 11407090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).