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

C13H18F2N6OS — CID 84589810

IUPAC1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCc1nn(C)c(CC)c1CNC(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C13H18F2N6OS/c1-4-8-7(9(5-2)21(3)20-8)6-16-12(22)17-13-19-18-11(23-13)10(14)15/h10H,4-6H2,1-3H3,(H2,16,17,19,22)
InChIKeyUESQXNUYXDMNFH-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.66
Rot. Bonds6

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

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 84589810) has the molecular formula C13H18F2N6OS and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID84589810
Molecular FormulaC13H18F2N6OS
Molecular Weight344.39 g/mol
Exact Mass344.12
IUPAC Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCc1nn(C)c(CC)c1CNC(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C13H18F2N6OS/c1-4-8-7(9(5-2)21(3)20-8)6-16-12(22)17-13-19-18-11(23-13)10(14)15/h10H,4-6H2,1-3H3,(H2,16,17,19,22)
InChIKeyUESQXNUYXDMNFH-UHFFFAOYSA-N
XLogP2.66
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 857436
1-[(3,5-Dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 30920701
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 75505625
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1457987
N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 36477652
5-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 75505617
5-(difluoromethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 86791045
5-(trifluoromethyl)-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]-1,3,4-thiadiazol-2-amine
CID 133504740
N-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 136569632
N-(5-methyl-1,3,4-thiadiazol-2-yl)-N'-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]urea
CID 45243603
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 31192415
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 31192418

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 84589810) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea is CCc1nn(C)c(CC)c1CNC(=O)Nc1nnc(C(F)F)s1.
What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is UESQXNUYXDMNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N6OS/c1-4-8-7(9(5-2)21(3)20-8)6-16-12(22)17-13-19-18-11(23-13)10(14)15/h10H,4-6H2,1-3H3,(H2,16,17,19,22).
What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 344.39 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 84589810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).