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

C9H14F2N4OS — CID 75481981

IUPAC1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-methylbutan-2-yl)urea
SMILESCC(C)C(C)NC(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C9H14F2N4OS/c1-4(2)5(3)12-8(16)13-9-15-14-7(17-9)6(10)11/h4-6H,1-3H3,(H2,12,13,15,16)
InChIKeyUJDLKROARSFYRD-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.64
Rot. Bonds4

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

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-methylbutan-2-yl)urea (PubChem CID 75481981) has the molecular formula C9H14F2N4OS and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-methylbutan-2-yl)urea
PubChem CID75481981
Molecular FormulaC9H14F2N4OS
Molecular Weight264.30 g/mol
Exact Mass264.09
IUPAC Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-methylbutan-2-yl)urea
SMILESCC(C)C(C)NC(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C9H14F2N4OS/c1-4(2)5(3)12-8(16)13-9-15-14-7(17-9)6(10)11/h4-6H,1-3H3,(H2,12,13,15,16)
InChIKeyUJDLKROARSFYRD-UHFFFAOYSA-N
XLogP2.64
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-methylbutan-2-yl)urea?
The IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-methylbutan-2-yl)urea (CID 75481981) is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-methylbutan-2-yl)urea is CC(C)C(C)NC(=O)Nc1nnc(C(F)F)s1.
What is the InChIKey of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-methylbutan-2-yl)urea?
The InChIKey is UJDLKROARSFYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N4OS/c1-4(2)5(3)12-8(16)13-9-15-14-7(17-9)6(10)11/h4-6H,1-3H3,(H2,12,13,15,16).
What are the key properties of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-methylbutan-2-yl)urea?
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-methylbutan-2-yl)urea has a molecular weight of 264.30 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-methylbutan-2-yl)urea is sourced from PubChem (CID 75481981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).