1-(4,6-dimethylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C10H9F3N6OS — CID 141243056

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1cc(C)nc(NC(=O)Nc2nnc(C(F)(F)F)s2)n1
InChIInChI=1S/C10H9F3N6OS/c1-4-3-5(2)15-7(14-4)16-8(20)17-9-19-18-6(21-9)10(11,12)13/h3H,1-2H3,(H2,14,15,16,17,19,20)
InChIKeyKIQVMQWSPVUXBO-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.61
Rot. Bonds2

About 1-(4,6-dimethylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-(4,6-dimethylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 141243056) has the molecular formula C10H9F3N6OS and a molecular weight of 318.28 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID141243056
Molecular FormulaC10H9F3N6OS
Molecular Weight318.28 g/mol
Exact Mass318.05
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1cc(C)nc(NC(=O)Nc2nnc(C(F)(F)F)s2)n1
InChIInChI=1S/C10H9F3N6OS/c1-4-3-5(2)15-7(14-4)16-8(20)17-9-19-18-6(21-9)10(11,12)13/h3H,1-2H3,(H2,14,15,16,17,19,20)
InChIKeyKIQVMQWSPVUXBO-UHFFFAOYSA-N
XLogP2.61
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)-N-methyl-1,3,4-thiadiazol-2-amine
CID 2952996
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 2059454
2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3132109
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 3518449
2-[(4,6-Dimethylpyrimidin-2-YL)sulfanyl]-N-(1,3,4-thiadiazol-2-YL)acetamide
CID 3822989
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 3434391
2-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]thio}-N-[5-(propylthio)-1,3,4-thiadiazol-2-yl]acetamide
CID 172645759
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 694062
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 2170624
N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-N'-1,3,4-thiadiazol-2-ylurea
CID 31258949
1-(4-Chloro-6-methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 141243036
1-(4-Methylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 141243050

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 141243056) is 1-(4,6-dimethylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is Cc1cc(C)nc(NC(=O)Nc2nnc(C(F)(F)F)s2)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is KIQVMQWSPVUXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N6OS/c1-4-3-5(2)15-7(14-4)16-8(20)17-9-19-18-6(21-9)10(11,12)13/h3H,1-2H3,(H2,14,15,16,17,19,20).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(4,6-dimethylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 318.28 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 141243056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).