4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline

C11H13N3S — CID 82472446

IUPAC4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline
SMILESCc1nnc(CCc2ccc(N)cc2)s1
InChIInChI=1S/C11H13N3S/c1-8-13-14-11(15-8)7-4-9-2-5-10(12)6-3-9/h2-3,5-6H,4,7,12H2,1H3
InChIKeyDORZPACNCWOOLR-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.21
Rot. Bonds3

About 4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline

4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline (PubChem CID 82472446) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline
PubChem CID82472446
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline
SMILESCc1nnc(CCc2ccc(N)cc2)s1
InChIInChI=1S/C11H13N3S/c1-8-13-14-11(15-8)7-4-9-2-5-10(12)6-3-9/h2-3,5-6H,4,7,12H2,1H3
InChIKeyDORZPACNCWOOLR-UHFFFAOYSA-N
XLogP2.21
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-bromophenyl)ethyl]-5-methyl-1,3,4-thiadiazole
CID 82489511
2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanethiol
CID 45123411
2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl hypoiodite
CID 170414006
4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]aniline;4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenol
CID 162153896
(5-methyl-1,3,4-thiadiazol-2-yl)methanamine;hydrochloride
CID 11615231
2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
CID 82476204
2-but-2-en-2-yl-5-[2-(4-methylphenyl)ethyl]-1,3,4-thiadiazole
CID 145132890
4-(2-trimethylsilylethyl)aniline
CID 68551367
2-heptyl-5-methyl-1,3,4-thiadiazole
CID 139417384
4-[2-(5-methyl-2-pyridinyl)ethyl]aniline
CID 10013428
4-[3-(4,6-dimethylpyrimidin-2-yl)propyl]aniline
CID 82477601
4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline
CID 115340106

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline?
The IUPAC name of 4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline (CID 82472446) is 4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline.
What is the SMILES notation for 4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline?
The canonical SMILES for 4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline is Cc1nnc(CCc2ccc(N)cc2)s1.
What is the InChIKey of 4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline?
The InChIKey is DORZPACNCWOOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-8-13-14-11(15-8)7-4-9-2-5-10(12)6-3-9/h2-3,5-6H,4,7,12H2,1H3.
What are the key properties of 4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline?
4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline has a molecular weight of 219.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline is sourced from PubChem (CID 82472446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).