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

C12H12F2N4OS2 — CID 47753024

IUPAC1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
SMILESCSc1ccc(CNC(=O)Nc2nnc(C(F)F)s2)cc1
InChIInChI=1S/C12H12F2N4OS2/c1-20-8-4-2-7(3-5-8)6-15-11(19)16-12-18-17-10(21-12)9(13)14/h2-5,9H,6H2,1H3,(H2,15,16,18,19)
InChIKeySEMYQLUJENERCB-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.52
Rot. Bonds5

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

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea (PubChem CID 47753024) has the molecular formula C12H12F2N4OS2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
PubChem CID47753024
Molecular FormulaC12H12F2N4OS2
Molecular Weight330.39 g/mol
Exact Mass330.04
IUPAC Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
SMILESCSc1ccc(CNC(=O)Nc2nnc(C(F)F)s2)cc1
InChIInChI=1S/C12H12F2N4OS2/c1-20-8-4-2-7(3-5-8)6-15-11(19)16-12-18-17-10(21-12)9(13)14/h2-5,9H,6H2,1H3,(H2,15,16,18,19)
InChIKeySEMYQLUJENERCB-UHFFFAOYSA-N
XLogP3.52
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-3-phenylpropyl)urea
CID 111840643
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propyl]urea
CID 75505091
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
CID 56823507
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 110908027
1-[(4-fluorophenyl)methyl]-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 22510779
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-ynamide
CID 130744096
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 3837878
N-[2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 47076938
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea
CID 111454837
N-(2-fluoroethyl)-2-[(4-methylsulfanylphenyl)methylcarbamoylamino]propanamide
CID 119051485
1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 3451199
1-(2-hydroxyethyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea
CID 110908064

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea?
The IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea (CID 47753024) is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea.
What is the SMILES notation for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea?
The canonical SMILES for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea is CSc1ccc(CNC(=O)Nc2nnc(C(F)F)s2)cc1.
What is the InChIKey of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea?
The InChIKey is SEMYQLUJENERCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4OS2/c1-20-8-4-2-7(3-5-8)6-15-11(19)16-12-18-17-10(21-12)9(13)14/h2-5,9H,6H2,1H3,(H2,15,16,18,19).
What are the key properties of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea?
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea has a molecular weight of 330.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea is sourced from PubChem (CID 47753024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).