N-but-3-en-2-yl-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine

C7H9F2N3S — CID 130163461

IUPACN-but-3-en-2-yl-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESC=CC(C)Nc1nnc(C(F)F)s1
InChIInChI=1S/C7H9F2N3S/c1-3-4(2)10-7-12-11-6(13-7)5(8)9/h3-5H,1H2,2H3,(H,10,12)
InChIKeyJRDPDZOKDRMRPT-UHFFFAOYSA-N
MW205.23 g/mol
LogP2.46
Rot. Bonds4

About N-but-3-en-2-yl-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine

N-but-3-en-2-yl-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 130163461) has the molecular formula C7H9F2N3S and a molecular weight of 205.23 g/mol. Its IUPAC name is N-but-3-en-2-yl-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-but-3-en-2-yl-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID130163461
Molecular FormulaC7H9F2N3S
Molecular Weight205.23 g/mol
Exact Mass205.05
IUPAC NameN-but-3-en-2-yl-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESC=CC(C)Nc1nnc(C(F)F)s1
InChIInChI=1S/C7H9F2N3S/c1-3-4(2)10-7-12-11-6(13-7)5(8)9/h3-5H,1H2,2H3,(H,10,12)
InChIKeyJRDPDZOKDRMRPT-UHFFFAOYSA-N
XLogP2.46
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-yl-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-but-3-en-2-yl-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine (CID 130163461) is N-but-3-en-2-yl-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-but-3-en-2-yl-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-but-3-en-2-yl-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine is C=CC(C)Nc1nnc(C(F)F)s1.
What is the InChIKey of N-but-3-en-2-yl-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is JRDPDZOKDRMRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3S/c1-3-4(2)10-7-12-11-6(13-7)5(8)9/h3-5H,1H2,2H3,(H,10,12).
What are the key properties of N-but-3-en-2-yl-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine?
N-but-3-en-2-yl-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 205.23 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-yl-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 130163461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).