5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine

C13H17N3S — CID 18524386

IUPAC5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccccc1-c1nnc(NCC(C)C)s1
InChIInChI=1S/C13H17N3S/c1-9(2)8-14-13-16-15-12(17-13)11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3,(H,14,16)
InChIKeyPEEWCCFFOSLWPW-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.58
Rot. Bonds4

About 5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine

5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (PubChem CID 18524386) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
PubChem CID18524386
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccccc1-c1nnc(NCC(C)C)s1
InChIInChI=1S/C13H17N3S/c1-9(2)8-14-13-16-15-12(17-13)11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3,(H,14,16)
InChIKeyPEEWCCFFOSLWPW-UHFFFAOYSA-N
XLogP3.58
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (CID 18524386) is 5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is Cc1ccccc1-c1nnc(NCC(C)C)s1.
What is the InChIKey of 5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is PEEWCCFFOSLWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-9(2)8-14-13-16-15-12(17-13)11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3,(H,14,16).
What are the key properties of 5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 247.37 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 18524386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).