1-(4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C9H7F3N6OS — CID 141243050

IUPAC1-(4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccnc(NC(=O)Nc2nnc(C(F)(F)F)s2)n1
InChIInChI=1S/C9H7F3N6OS/c1-4-2-3-13-6(14-4)15-7(19)16-8-18-17-5(20-8)9(10,11)12/h2-3H,1H3,(H2,13,14,15,16,18,19)
InChIKeyUAKCVRPHMDESPV-UHFFFAOYSA-N
MW304.26 g/mol
LogP2.30
Rot. Bonds2

About 1-(4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-(4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 141243050) has the molecular formula C9H7F3N6OS and a molecular weight of 304.26 g/mol. Its IUPAC name is 1-(4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID141243050
Molecular FormulaC9H7F3N6OS
Molecular Weight304.26 g/mol
Exact Mass304.04
IUPAC Name1-(4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccnc(NC(=O)Nc2nnc(C(F)(F)F)s2)n1
InChIInChI=1S/C9H7F3N6OS/c1-4-2-3-13-6(14-4)15-7(19)16-8-18-17-5(20-8)9(10,11)12/h2-3H,1H3,(H2,13,14,15,16,18,19)
InChIKeyUAKCVRPHMDESPV-UHFFFAOYSA-N
XLogP2.30
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 141243050) is 1-(4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is Cc1ccnc(NC(=O)Nc2nnc(C(F)(F)F)s2)n1.
What is the InChIKey of 1-(4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is UAKCVRPHMDESPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N6OS/c1-4-2-3-13-6(14-4)15-7(19)16-8-18-17-5(20-8)9(10,11)12/h2-3H,1H3,(H2,13,14,15,16,18,19).
What are the key properties of 1-(4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 304.26 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 141243050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).