N-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C11H15F2N5S2 — CID 18125486

IUPACN-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCCCNc1nnc(SCc2nccn2C(F)F)s1
InChIInChI=1S/C11H15F2N5S2/c1-2-3-4-15-10-16-17-11(20-10)19-7-8-14-5-6-18(8)9(12)13/h5-6,9H,2-4,7H2,1H3,(H,15,16)
InChIKeyNGIJNUJRQZGZNM-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.63
Rot. Bonds8

About N-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 18125486) has the molecular formula C11H15F2N5S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID18125486
Molecular FormulaC11H15F2N5S2
Molecular Weight319.41 g/mol
Exact Mass319.07
IUPAC NameN-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCCCNc1nnc(SCc2nccn2C(F)F)s1
InChIInChI=1S/C11H15F2N5S2/c1-2-3-4-15-10-16-17-11(20-10)19-7-8-14-5-6-18(8)9(12)13/h5-6,9H,2-4,7H2,1H3,(H,15,16)
InChIKeyNGIJNUJRQZGZNM-UHFFFAOYSA-N
XLogP3.63
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 18125486) is N-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is CCCCNc1nnc(SCc2nccn2C(F)F)s1.
What is the InChIKey of N-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NGIJNUJRQZGZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N5S2/c1-2-3-4-15-10-16-17-11(20-10)19-7-8-14-5-6-18(8)9(12)13/h5-6,9H,2-4,7H2,1H3,(H,15,16).
What are the key properties of N-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 319.41 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 18125486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).