5-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

C11H12F2N4S2 — CID 63739220

IUPAC5-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCN(C)c1nnc(Sc2ccc(N)cc2C(F)F)s1
InChIInChI=1S/C11H12F2N4S2/c1-17(2)10-15-16-11(19-10)18-8-4-3-6(14)5-7(8)9(12)13/h3-5,9H,14H2,1-2H3
InChIKeyFOTMNXPRNFFDLH-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.28
Rot. Bonds4

About 5-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

5-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 63739220) has the molecular formula C11H12F2N4S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 5-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID63739220
Molecular FormulaC11H12F2N4S2
Molecular Weight302.38 g/mol
Exact Mass302.05
IUPAC Name5-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCN(C)c1nnc(Sc2ccc(N)cc2C(F)F)s1
InChIInChI=1S/C11H12F2N4S2/c1-17(2)10-15-16-11(19-10)18-8-4-3-6(14)5-7(8)9(12)13/h3-5,9H,14H2,1-2H3
InChIKeyFOTMNXPRNFFDLH-UHFFFAOYSA-N
XLogP3.28
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 63739220) is 5-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is CN(C)c1nnc(Sc2ccc(N)cc2C(F)F)s1.
What is the InChIKey of 5-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is FOTMNXPRNFFDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4S2/c1-17(2)10-15-16-11(19-10)18-8-4-3-6(14)5-7(8)9(12)13/h3-5,9H,14H2,1-2H3.
What are the key properties of 5-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 302.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 63739220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).