[5-(4-propylphenyl)-1,3,4-thiadiazol-2-yl]methanamine

C12H15N3S — CID 82360100

IUPAC[5-(4-propylphenyl)-1,3,4-thiadiazol-2-yl]methanamine
SMILESCCCc1ccc(-c2nnc(CN)s2)cc1
InChIInChI=1S/C12H15N3S/c1-2-3-9-4-6-10(7-5-9)12-15-14-11(8-13)16-12/h4-7H,2-3,8,13H2,1H3
InChIKeyNMBPIDPTVZJRIB-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.62
Rot. Bonds4

About [5-(4-propylphenyl)-1,3,4-thiadiazol-2-yl]methanamine

[5-(4-propylphenyl)-1,3,4-thiadiazol-2-yl]methanamine (PubChem CID 82360100) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is [5-(4-propylphenyl)-1,3,4-thiadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-(4-propylphenyl)-1,3,4-thiadiazol-2-yl]methanamine
PubChem CID82360100
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name[5-(4-propylphenyl)-1,3,4-thiadiazol-2-yl]methanamine
SMILESCCCc1ccc(-c2nnc(CN)s2)cc1
InChIInChI=1S/C12H15N3S/c1-2-3-9-4-6-10(7-5-9)12-15-14-11(8-13)16-12/h4-7H,2-3,8,13H2,1H3
InChIKeyNMBPIDPTVZJRIB-UHFFFAOYSA-N
XLogP2.62
TPSA51.80 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 ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(4-propylphenyl)-1,3,4-thiadiazol-2-yl]methanamine?
The IUPAC name of [5-(4-propylphenyl)-1,3,4-thiadiazol-2-yl]methanamine (CID 82360100) is [5-(4-propylphenyl)-1,3,4-thiadiazol-2-yl]methanamine.
What is the SMILES notation for [5-(4-propylphenyl)-1,3,4-thiadiazol-2-yl]methanamine?
The canonical SMILES for [5-(4-propylphenyl)-1,3,4-thiadiazol-2-yl]methanamine is CCCc1ccc(-c2nnc(CN)s2)cc1.
What is the InChIKey of [5-(4-propylphenyl)-1,3,4-thiadiazol-2-yl]methanamine?
The InChIKey is NMBPIDPTVZJRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-2-3-9-4-6-10(7-5-9)12-15-14-11(8-13)16-12/h4-7H,2-3,8,13H2,1H3.
What are the key properties of [5-(4-propylphenyl)-1,3,4-thiadiazol-2-yl]methanamine?
[5-(4-propylphenyl)-1,3,4-thiadiazol-2-yl]methanamine has a molecular weight of 233.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-propylphenyl)-1,3,4-thiadiazol-2-yl]methanamine is sourced from PubChem (CID 82360100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).