5-(2-amino-4-fluoro-5-methoxyphenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

C11H13FN4OS2 — CID 55229364

IUPAC5-(2-amino-4-fluoro-5-methoxyphenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCOc1cc(Sc2nnc(N(C)C)s2)c(N)cc1F
InChIInChI=1S/C11H13FN4OS2/c1-16(2)10-14-15-11(19-10)18-9-5-8(17-3)6(12)4-7(9)13/h4-5H,13H2,1-3H3
InChIKeyNOULLOMMUDZIIT-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.49
Rot. Bonds4

About 5-(2-amino-4-fluoro-5-methoxyphenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

5-(2-amino-4-fluoro-5-methoxyphenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 55229364) has the molecular formula C11H13FN4OS2 and a molecular weight of 300.38 g/mol. Its IUPAC name is 5-(2-amino-4-fluoro-5-methoxyphenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(2-amino-4-fluoro-5-methoxyphenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID55229364
Molecular FormulaC11H13FN4OS2
Molecular Weight300.38 g/mol
Exact Mass300.05
IUPAC Name5-(2-amino-4-fluoro-5-methoxyphenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCOc1cc(Sc2nnc(N(C)C)s2)c(N)cc1F
InChIInChI=1S/C11H13FN4OS2/c1-16(2)10-14-15-11(19-10)18-9-5-8(17-3)6(12)4-7(9)13/h4-5H,13H2,1-3H3
InChIKeyNOULLOMMUDZIIT-UHFFFAOYSA-N
XLogP2.49
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-4-fluoro-5-methoxyphenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(2-amino-4-fluoro-5-methoxyphenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 55229364) is 5-(2-amino-4-fluoro-5-methoxyphenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(2-amino-4-fluoro-5-methoxyphenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(2-amino-4-fluoro-5-methoxyphenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is COc1cc(Sc2nnc(N(C)C)s2)c(N)cc1F.
What is the InChIKey of 5-(2-amino-4-fluoro-5-methoxyphenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is NOULLOMMUDZIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4OS2/c1-16(2)10-14-15-11(19-10)18-9-5-8(17-3)6(12)4-7(9)13/h4-5H,13H2,1-3H3.
What are the key properties of 5-(2-amino-4-fluoro-5-methoxyphenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-(2-amino-4-fluoro-5-methoxyphenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 300.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-4-fluoro-5-methoxyphenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 55229364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).