5-[(2,4-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C11H13N3S2 — CID 673890

IUPAC5-[(2,4-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(CSc2nnc(N)s2)c(C)c1
InChIInChI=1S/C11H13N3S2/c1-7-3-4-9(8(2)5-7)6-15-11-14-13-10(12)16-11/h3-5H,6H2,1-2H3,(H2,12,13)
InChIKeyZRMFFRHXTHQLBG-UHFFFAOYSA-N
MW251.38 g/mol
LogP3.03
Rot. Bonds3

About 5-[(2,4-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

5-[(2,4-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 673890) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 5-[(2,4-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2,4-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID673890
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name5-[(2,4-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(CSc2nnc(N)s2)c(C)c1
InChIInChI=1S/C11H13N3S2/c1-7-3-4-9(8(2)5-7)6-15-11-14-13-10(12)16-11/h3-5H,6H2,1-2H3,(H2,12,13)
InChIKeyZRMFFRHXTHQLBG-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2,4-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 673890) is 5-[(2,4-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2,4-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2,4-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is Cc1ccc(CSc2nnc(N)s2)c(C)c1.
What is the InChIKey of 5-[(2,4-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is ZRMFFRHXTHQLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c1-7-3-4-9(8(2)5-7)6-15-11-14-13-10(12)16-11/h3-5H,6H2,1-2H3,(H2,12,13).
What are the key properties of 5-[(2,4-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[(2,4-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 251.38 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 673890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).