1-[(1R,2S)-2-(2-bromo-6-fluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea

C17H18BrFN4O2S — CID 167917224

IUPAC1-[(1R,2S)-2-(2-bromo-6-fluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1Br
InChIInChI=1S/C17H18BrFN4O2S/c18-11-2-1-3-12(19)14(11)10-8-13(10)20-16(24)21-17-23-22-15(26-17)9-4-6-25-7-5-9/h1-3,9-10,13H,4-8H2,(H2,20,21,23,24)/t10-,13-/m1/s1
InChIKeyVGODQDZWHPUSNV-ZWNOBZJWSA-N
MW441.33 g/mol
LogP4.01
Rot. Bonds4

About 1-[(1R,2S)-2-(2-bromo-6-fluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea

1-[(1R,2S)-2-(2-bromo-6-fluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 167917224) has the molecular formula C17H18BrFN4O2S and a molecular weight of 441.33 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(2-bromo-6-fluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-(2-bromo-6-fluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID167917224
Molecular FormulaC17H18BrFN4O2S
Molecular Weight441.33 g/mol
Exact Mass440.03
IUPAC Name1-[(1R,2S)-2-(2-bromo-6-fluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1Br
InChIInChI=1S/C17H18BrFN4O2S/c18-11-2-1-3-12(19)14(11)10-8-13(10)20-16(24)21-17-23-22-15(26-17)9-4-6-25-7-5-9/h1-3,9-10,13H,4-8H2,(H2,20,21,23,24)/t10-,13-/m1/s1
InChIKeyVGODQDZWHPUSNV-ZWNOBZJWSA-N
XLogP4.01
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea
CID 146108870
1-(2-methylcyclohexyl)-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea
CID 128635933
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(oxan-4-yl)phenyl]urea
CID 166306171
3-bromo-N-[5-(oxolan-3-yl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 166306951
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 71943713
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenyl)-2-morpholin-4-ylacetamide
CID 71871802
1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]urea
CID 146096591
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2-methylcyclopentyl)urea
CID 167749021
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(4-hydroxycyclohexyl)urea
CID 111422308
1-(3-chlorophenyl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]urea
CID 97077156
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,4-difluorobenzamide
CID 3926032
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenyl)sulfanylacetamide
CID 30279767

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(2-bromo-6-fluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[(1R,2S)-2-(2-bromo-6-fluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea (CID 167917224) is 1-[(1R,2S)-2-(2-bromo-6-fluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-(2-bromo-6-fluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[(1R,2S)-2-(2-bromo-6-fluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1Br.
What is the InChIKey of 1-[(1R,2S)-2-(2-bromo-6-fluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is VGODQDZWHPUSNV-ZWNOBZJWSA-N. The full InChI is InChI=1S/C17H18BrFN4O2S/c18-11-2-1-3-12(19)14(11)10-8-13(10)20-16(24)21-17-23-22-15(26-17)9-4-6-25-7-5-9/h1-3,9-10,13H,4-8H2,(H2,20,21,23,24)/t10-,13-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-(2-bromo-6-fluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea?
1-[(1R,2S)-2-(2-bromo-6-fluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 441.33 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(2-bromo-6-fluorophenyl)cyclopropyl]-3-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 167917224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).