1-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea

C12H10F2N6O2S — CID 167881159

IUPAC1-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCn1nc(NC(=O)Nc2nnc(-c3ccco3)s2)cc1C(F)F
InChIInChI=1S/C12H10F2N6O2S/c1-20-6(9(13)14)5-8(19-20)15-11(21)16-12-18-17-10(23-12)7-3-2-4-22-7/h2-5,9H,1H3,(H2,15,16,18,19,21)
InChIKeyIAIYRYICZBNYHP-UHFFFAOYSA-N
MW340.32 g/mol
LogP3.11
Rot. Bonds4

About 1-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea

1-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 167881159) has the molecular formula C12H10F2N6O2S and a molecular weight of 340.32 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID167881159
Molecular FormulaC12H10F2N6O2S
Molecular Weight340.32 g/mol
Exact Mass340.06
IUPAC Name1-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCn1nc(NC(=O)Nc2nnc(-c3ccco3)s2)cc1C(F)F
InChIInChI=1S/C12H10F2N6O2S/c1-20-6(9(13)14)5-8(19-20)15-11(21)16-12-18-17-10(23-12)7-3-2-4-22-7/h2-5,9H,1H3,(H2,15,16,18,19,21)
InChIKeyIAIYRYICZBNYHP-UHFFFAOYSA-N
XLogP3.11
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-chlorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea
CID 741055
1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(1,1,1-trifluoro-2-hydroxypentan-3-yl)urea
CID 155945789
2-amino-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide;hydrochloride
CID 120984842
2-amino-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide
CID 120984843
3-(difluoromethoxy)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17418656
[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]thiourea
CID 71374888
N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 1418166
N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 810799
2-(2,4-difluorophenoxy)-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 47024285
2-[(4-fluorophenyl)methoxy]-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17453532
2-(4-chlorophenyl)sulfanyl-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1403072
(2R)-2-cyclobutyl-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
CID 97185180

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea (CID 167881159) is 1-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea is Cn1nc(NC(=O)Nc2nnc(-c3ccco3)s2)cc1C(F)F.
What is the InChIKey of 1-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is IAIYRYICZBNYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N6O2S/c1-20-6(9(13)14)5-8(19-20)15-11(21)16-12-18-17-10(23-12)7-3-2-4-22-7/h2-5,9H,1H3,(H2,15,16,18,19,21).
What are the key properties of 1-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
1-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 340.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1-methylpyrazol-3-yl]-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 167881159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).