3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-methylaniline

C11H13N3S2 — CID 112648832

IUPAC3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-methylaniline
SMILESCCc1nsc(Sc2cc(C)cc(N)c2)n1
InChIInChI=1S/C11H13N3S2/c1-3-10-13-11(16-14-10)15-9-5-7(2)4-8(12)6-9/h4-6H,3,12H2,1-2H3
InChIKeyJZDIOMBOMQIVSM-UHFFFAOYSA-N
MW251.38 g/mol
LogP3.14
Rot. Bonds3

About 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-methylaniline

3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-methylaniline (PubChem CID 112648832) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-methylaniline.

Molecular Properties

Compound Name3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-methylaniline
PubChem CID112648832
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-methylaniline
SMILESCCc1nsc(Sc2cc(C)cc(N)c2)n1
InChIInChI=1S/C11H13N3S2/c1-3-10-13-11(16-14-10)15-9-5-7(2)4-8(12)6-9/h4-6H,3,12H2,1-2H3
InChIKeyJZDIOMBOMQIVSM-UHFFFAOYSA-N
XLogP3.14
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline
CID 112648834
2-tert-butyl-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyrimidin-4-amine
CID 80963962
4-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]aniline
CID 65275239
3,5-dichloro-6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyridin-2-amine
CID 102761582
2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4,5-dimethoxyaniline
CID 83008111
5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyrazin-2-amine
CID 80663619
6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyrazin-2-amine
CID 80647034
[6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-methyl-3-pyridinyl]methanamine
CID 80650767
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylbenzoic acid
CID 81294447
6-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-(trifluoromethyl)pyridin-2-amine
CID 102720407
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyridin-3-amine
CID 65275072
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide
CID 81052540

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-methylaniline?
The IUPAC name of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-methylaniline (CID 112648832) is 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-methylaniline.
What is the SMILES notation for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-methylaniline?
The canonical SMILES for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-methylaniline is CCc1nsc(Sc2cc(C)cc(N)c2)n1.
What is the InChIKey of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-methylaniline?
The InChIKey is JZDIOMBOMQIVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c1-3-10-13-11(16-14-10)15-9-5-7(2)4-8(12)6-9/h4-6H,3,12H2,1-2H3.
What are the key properties of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-methylaniline?
3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-methylaniline has a molecular weight of 251.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-methylaniline is sourced from PubChem (CID 112648832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).