N-butyl-5-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-1,3,4-thiadiazol-2-amine

C19H29N3OS — CID 91468144

IUPACN-butyl-5-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-1,3,4-thiadiazol-2-amine
SMILESCCCCNc1nnc(-c2ccc(CCCOC(C)(C)C)cc2)s1
InChIInChI=1S/C19H29N3OS/c1-5-6-13-20-18-22-21-17(24-18)16-11-9-15(10-12-16)8-7-14-23-19(2,3)4/h9-12H,5-8,13-14H2,1-4H3,(H,20,22)
InChIKeyBRDRKLVEMIYPQI-UHFFFAOYSA-N
MW347.53 g/mol
LogP5.16
Rot. Bonds9

About N-butyl-5-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-1,3,4-thiadiazol-2-amine

N-butyl-5-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 91468144) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is N-butyl-5-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-butyl-5-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID91468144
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC NameN-butyl-5-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-1,3,4-thiadiazol-2-amine
SMILESCCCCNc1nnc(-c2ccc(CCCOC(C)(C)C)cc2)s1
InChIInChI=1S/C19H29N3OS/c1-5-6-13-20-18-22-21-17(24-18)16-11-9-15(10-12-16)8-7-14-23-19(2,3)4/h9-12H,5-8,13-14H2,1-4H3,(H,20,22)
InChIKeyBRDRKLVEMIYPQI-UHFFFAOYSA-N
XLogP5.16
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-butyl-5-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-1,3,4-thiadiazol-2-amine (CID 91468144) is N-butyl-5-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-butyl-5-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-butyl-5-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-1,3,4-thiadiazol-2-amine is CCCCNc1nnc(-c2ccc(CCCOC(C)(C)C)cc2)s1.
What is the InChIKey of N-butyl-5-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BRDRKLVEMIYPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-5-6-13-20-18-22-21-17(24-18)16-11-9-15(10-12-16)8-7-14-23-19(2,3)4/h9-12H,5-8,13-14H2,1-4H3,(H,20,22).
What are the key properties of N-butyl-5-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-1,3,4-thiadiazol-2-amine?
N-butyl-5-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 347.53 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 91468144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).