1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea

C13H14F2N4O2S — CID 91650573

IUPAC1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
SMILESO=C(Nc1nnc(C(F)F)s1)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C13H14F2N4O2S/c14-10(15)11-18-19-13(22-11)17-12(21)16-9(7-20)6-8-4-2-1-3-5-8/h1-5,9-10,20H,6-7H2,(H2,16,17,19,21)/t9-/m0/s1
InChIKeyCQTIPVLXICSYFS-VIFPVBQESA-N
MW328.34 g/mol
LogP2.20
Rot. Bonds6

About 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea (PubChem CID 91650573) has the molecular formula C13H14F2N4O2S and a molecular weight of 328.34 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
PubChem CID91650573
Molecular FormulaC13H14F2N4O2S
Molecular Weight328.34 g/mol
Exact Mass328.08
IUPAC Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
SMILESO=C(Nc1nnc(C(F)F)s1)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C13H14F2N4O2S/c14-10(15)11-18-19-13(22-11)17-12(21)16-9(7-20)6-8-4-2-1-3-5-8/h1-5,9-10,20H,6-7H2,(H2,16,17,19,21)/t9-/m0/s1
InChIKeyCQTIPVLXICSYFS-VIFPVBQESA-N
XLogP2.20
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea?
The IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea (CID 91650573) is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea.
What is the SMILES notation for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea?
The canonical SMILES for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea is O=C(Nc1nnc(C(F)F)s1)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea?
The InChIKey is CQTIPVLXICSYFS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14F2N4O2S/c14-10(15)11-18-19-13(22-11)17-12(21)16-9(7-20)6-8-4-2-1-3-5-8/h1-5,9-10,20H,6-7H2,(H2,16,17,19,21)/t9-/m0/s1.
What are the key properties of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea?
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea has a molecular weight of 328.34 g/mol, XLogP of 2.20, 6 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-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea is sourced from PubChem (CID 91650573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).