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

C11H13N3S2 — CID 80614046

IUPAC5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(SCc2nnc(N)s2)cc1C
InChIInChI=1S/C11H13N3S2/c1-7-3-4-9(5-8(7)2)15-6-10-13-14-11(12)16-10/h3-5H,6H2,1-2H3,(H2,12,14)
InChIKeyGPALSKQYXZQBEE-UHFFFAOYSA-N
MW251.38 g/mol
LogP3.03
Rot. Bonds3

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

5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 80614046) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine
PubChem CID80614046
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(SCc2nnc(N)s2)cc1C
InChIInChI=1S/C11H13N3S2/c1-7-3-4-9(5-8(7)2)15-6-10-13-14-11(12)16-10/h3-5H,6H2,1-2H3,(H2,12,14)
InChIKeyGPALSKQYXZQBEE-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-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine (CID 80614046) is 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine is Cc1ccc(SCc2nnc(N)s2)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is GPALSKQYXZQBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c1-7-3-4-9(5-8(7)2)15-6-10-13-14-11(12)16-10/h3-5H,6H2,1-2H3,(H2,12,14).
What are the key properties of 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine?
5-[(3,4-dimethylphenyl)sulfanylmethyl]-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-[(3,4-dimethylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80614046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).