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

C18H19N3OS — CID 11407091

IUPAC3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol
SMILESCc1cccc(-n2s/c(=N/CCCO)nc2-c2ccccc2)c1
InChIInChI=1S/C18H19N3OS/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/b19-18+
InChIKeyNUFAQPGUCXJXKS-VHEBQXMUSA-N
MW325.44 g/mol
LogP3.19
Rot. Bonds5

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

3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol (PubChem CID 11407091) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol
PubChem CID11407091
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol
SMILESCc1cccc(-n2s/c(=N/CCCO)nc2-c2ccccc2)c1
InChIInChI=1S/C18H19N3OS/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/b19-18+
InChIKeyNUFAQPGUCXJXKS-VHEBQXMUSA-N
XLogP3.19
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.19
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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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?
The IUPAC name of 3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol (CID 11407091) is 3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol?
The canonical SMILES for 3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol is 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?
The InChIKey is NUFAQPGUCXJXKS-VHEBQXMUSA-N. The full InChI is InChI=1S/C18H19N3OS/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/b19-18+.
What are the key properties of 3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol?
3-[[2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]propan-1-ol has a molecular weight of 325.44 g/mol, XLogP of 3.19, 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 is sourced from PubChem (CID 11407091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).