1-[(1R)-1-(4-fluorophenyl)ethyl]-1-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea

C15H19FN4OS — CID 51945484

IUPAC1-[(1R)-1-(4-fluorophenyl)ethyl]-1-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCC(C)c1nnc(NC(=O)N(C)[C@H](C)c2ccc(F)cc2)s1
InChIInChI=1S/C15H19FN4OS/c1-9(2)13-18-19-14(22-13)17-15(21)20(4)10(3)11-5-7-12(16)8-6-11/h5-10H,1-4H3,(H,17,19,21)/t10-/m1/s1
InChIKeyKSIBNGBPMGKQIL-SNVBAGLBSA-N
MW322.41 g/mol
LogP4.03
Rot. Bonds4

About 1-[(1R)-1-(4-fluorophenyl)ethyl]-1-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea

1-[(1R)-1-(4-fluorophenyl)ethyl]-1-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 51945484) has the molecular formula C15H19FN4OS and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluorophenyl)ethyl]-1-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(4-fluorophenyl)ethyl]-1-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID51945484
Molecular FormulaC15H19FN4OS
Molecular Weight322.41 g/mol
Exact Mass322.13
IUPAC Name1-[(1R)-1-(4-fluorophenyl)ethyl]-1-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCC(C)c1nnc(NC(=O)N(C)[C@H](C)c2ccc(F)cc2)s1
InChIInChI=1S/C15H19FN4OS/c1-9(2)13-18-19-14(22-13)17-15(21)20(4)10(3)11-5-7-12(16)8-6-11/h5-10H,1-4H3,(H,17,19,21)/t10-/m1/s1
InChIKeyKSIBNGBPMGKQIL-SNVBAGLBSA-N
XLogP4.03
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-1-[(1R)-1-phenylethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 51945486
1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
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(E)-3-(4-fluorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
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1-(1-hydroxypropan-2-yl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
CID 110010407
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1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[2-(4-propan-2-ylphenyl)ethyl]urea
CID 41096953
2,2-difluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 124671108
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 17019321
1-(4-fluorophenyl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-fluorophenyl)ethyl]-1-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[(1R)-1-(4-fluorophenyl)ethyl]-1-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea (CID 51945484) is 1-[(1R)-1-(4-fluorophenyl)ethyl]-1-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[(1R)-1-(4-fluorophenyl)ethyl]-1-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[(1R)-1-(4-fluorophenyl)ethyl]-1-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea is CC(C)c1nnc(NC(=O)N(C)[C@H](C)c2ccc(F)cc2)s1.
What is the InChIKey of 1-[(1R)-1-(4-fluorophenyl)ethyl]-1-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is KSIBNGBPMGKQIL-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19FN4OS/c1-9(2)13-18-19-14(22-13)17-15(21)20(4)10(3)11-5-7-12(16)8-6-11/h5-10H,1-4H3,(H,17,19,21)/t10-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-fluorophenyl)ethyl]-1-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea?
1-[(1R)-1-(4-fluorophenyl)ethyl]-1-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 322.41 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-fluorophenyl)ethyl]-1-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 51945484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).