4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylaniline

C12H15N3S — CID 165056406

IUPAC4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylaniline
SMILESCCCNc1ccc(-c2nnc(C)s2)cc1
InChIInChI=1S/C12H15N3S/c1-3-8-13-11-6-4-10(5-7-11)12-15-14-9(2)16-12/h4-7,13H,3,8H2,1-2H3
InChIKeyIBHRREVYHWBEGV-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.34
Rot. Bonds4

About 4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylaniline

4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylaniline (PubChem CID 165056406) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylaniline.

Molecular Properties

Compound Name4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylaniline
PubChem CID165056406
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylaniline
SMILESCCCNc1ccc(-c2nnc(C)s2)cc1
InChIInChI=1S/C12H15N3S/c1-3-8-13-11-6-4-10(5-7-11)12-15-14-9(2)16-12/h4-7,13H,3,8H2,1-2H3
InChIKeyIBHRREVYHWBEGV-UHFFFAOYSA-N
XLogP3.34
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylaniline?
The IUPAC name of 4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylaniline (CID 165056406) is 4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylaniline.
What is the SMILES notation for 4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylaniline?
The canonical SMILES for 4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylaniline is CCCNc1ccc(-c2nnc(C)s2)cc1.
What is the InChIKey of 4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylaniline?
The InChIKey is IBHRREVYHWBEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-3-8-13-11-6-4-10(5-7-11)12-15-14-9(2)16-12/h4-7,13H,3,8H2,1-2H3.
What are the key properties of 4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylaniline?
4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylaniline has a molecular weight of 233.34 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylaniline is sourced from PubChem (CID 165056406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).