1-cyclopropyl-3-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)urea

C15H17FN4O2S — CID 111107543

IUPAC1-cyclopropyl-3-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)urea
SMILESO=C(Nc1nnc(Cc2ccc(F)cc2)s1)N(CCO)C1CC1
InChIInChI=1S/C15H17FN4O2S/c16-11-3-1-10(2-4-11)9-13-18-19-14(23-13)17-15(22)20(7-8-21)12-5-6-12/h1-4,12,21H,5-9H2,(H,17,19,22)
InChIKeyPAOOQLOIOFHVSD-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.26
Rot. Bonds6

About 1-cyclopropyl-3-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)urea

1-cyclopropyl-3-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)urea (PubChem CID 111107543) has the molecular formula C15H17FN4O2S and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-cyclopropyl-3-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)urea
PubChem CID111107543
Molecular FormulaC15H17FN4O2S
Molecular Weight336.39 g/mol
Exact Mass336.11
IUPAC Name1-cyclopropyl-3-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)urea
SMILESO=C(Nc1nnc(Cc2ccc(F)cc2)s1)N(CCO)C1CC1
InChIInChI=1S/C15H17FN4O2S/c16-11-3-1-10(2-4-11)9-13-18-19-14(23-13)17-15(22)20(7-8-21)12-5-6-12/h1-4,12,21H,5-9H2,(H,17,19,22)
InChIKeyPAOOQLOIOFHVSD-UHFFFAOYSA-N
XLogP2.26
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 43429992
1-cyclopentyl-3-(4-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 54944714
4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid
CID 122059917
N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 3120553
1-cyclopropyl-3-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-1-(2-hydroxyethyl)urea
CID 167971400
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 741030
2-(4-fluorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1077863
1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propan-2-ol
CID 133465775
3-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2,2-dimethylpropanamide
CID 133456342
N-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-N-methylacetamide
CID 133456861
3-[methyl-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]amino]propanoic acid
CID 122079786
tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexyl]carbamate
CID 133458417

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-cyclopropyl-3-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)urea (CID 111107543) is 1-cyclopropyl-3-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-cyclopropyl-3-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-cyclopropyl-3-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)urea is O=C(Nc1nnc(Cc2ccc(F)cc2)s1)N(CCO)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)urea?
The InChIKey is PAOOQLOIOFHVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O2S/c16-11-3-1-10(2-4-11)9-13-18-19-14(23-13)17-15(22)20(7-8-21)12-5-6-12/h1-4,12,21H,5-9H2,(H,17,19,22).
What are the key properties of 1-cyclopropyl-3-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)urea?
1-cyclopropyl-3-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)urea has a molecular weight of 336.39 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 111107543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).