1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea

C13H12F2N4O2S — CID 110908027

IUPAC1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
SMILESO=C(Nc1nnc(C(F)F)s1)N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C13H12F2N4O2S/c14-10(15)11-18-19-13(22-11)17-12(21)16-9-7-4-2-1-3-6(7)5-8(9)20/h1-4,8-10,20H,5H2,(H2,16,17,19,21)/t8-,9+/m0/s1
InChIKeySHHAUOULWZGJRT-DTWKUNHWSA-N
MW326.33 g/mol
LogP2.26
Rot. Bonds3

About 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea (PubChem CID 110908027) has the molecular formula C13H12F2N4O2S and a molecular weight of 326.33 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
PubChem CID110908027
Molecular FormulaC13H12F2N4O2S
Molecular Weight326.33 g/mol
Exact Mass326.06
IUPAC Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
SMILESO=C(Nc1nnc(C(F)F)s1)N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C13H12F2N4O2S/c14-10(15)11-18-19-13(22-11)17-12(21)16-9-7-4-2-1-3-6(7)5-8(9)20/h1-4,8-10,20H,5H2,(H2,16,17,19,21)/t8-,9+/m0/s1
InChIKeySHHAUOULWZGJRT-DTWKUNHWSA-N
XLogP2.26
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
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1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-pyridin-4-ylurea
CID 110895973
1-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(6-phenylpyridazin-3-yl)urea
CID 99716112
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 75617082
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylcyclopropane-1-carboxamide
CID 113267995
1-cyclopropyl-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 47374066
1-(4,6-dimethyl-2-pyridinyl)-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 75523399
1-(4-bromo-2,6-dimethylphenyl)-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 52860459
1-(2,4-difluorophenyl)-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 76869001
1-(3-chloro-2-fluorophenyl)-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 110922075
1-(3-fluoro-4-methylsulfanylphenyl)-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
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1-tert-butyl-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea?
The IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea (CID 110908027) is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea.
What is the SMILES notation for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea?
The canonical SMILES for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea is O=C(Nc1nnc(C(F)F)s1)N[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea?
The InChIKey is SHHAUOULWZGJRT-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H12F2N4O2S/c14-10(15)11-18-19-13(22-11)17-12(21)16-9-7-4-2-1-3-6(7)5-8(9)20/h1-4,8-10,20H,5H2,(H2,16,17,19,21)/t8-,9+/m0/s1.
What are the key properties of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea?
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea has a molecular weight of 326.33 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 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-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea is sourced from PubChem (CID 110908027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).