2-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)aniline

C12H15N3S — CID 82475659

IUPAC2-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)aniline
SMILESCc1c(N)cccc1-c1nnc(C(C)C)s1
InChIInChI=1S/C12H15N3S/c1-7(2)11-14-15-12(16-11)9-5-4-6-10(13)8(9)3/h4-7H,13H2,1-3H3
InChIKeyUGFLVWQRRSFOTC-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.22
Rot. Bonds2

About 2-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)aniline

2-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)aniline (PubChem CID 82475659) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)aniline.

Molecular Properties

Compound Name2-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)aniline
PubChem CID82475659
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name2-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)aniline
SMILESCc1c(N)cccc1-c1nnc(C(C)C)s1
InChIInChI=1S/C12H15N3S/c1-7(2)11-14-15-12(16-11)9-5-4-6-10(13)8(9)3/h4-7H,13H2,1-3H3
InChIKeyUGFLVWQRRSFOTC-UHFFFAOYSA-N
XLogP3.22
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)aniline?
The IUPAC name of 2-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)aniline (CID 82475659) is 2-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)aniline.
What is the SMILES notation for 2-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)aniline?
The canonical SMILES for 2-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)aniline is Cc1c(N)cccc1-c1nnc(C(C)C)s1.
What is the InChIKey of 2-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)aniline?
The InChIKey is UGFLVWQRRSFOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-7(2)11-14-15-12(16-11)9-5-4-6-10(13)8(9)3/h4-7H,13H2,1-3H3.
What are the key properties of 2-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)aniline?
2-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)aniline has a molecular weight of 233.34 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)aniline is sourced from PubChem (CID 82475659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).