1-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(1,3,4-thiadiazol-2-yl)urea

C14H18N4O3S — CID 51084625

IUPAC1-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESCC(OCC(O)CNC(=O)Nc1nncs1)c1ccccc1
InChIInChI=1S/C14H18N4O3S/c1-10(11-5-3-2-4-6-11)21-8-12(19)7-15-13(20)17-14-18-16-9-22-14/h2-6,9-10,12,19H,7-8H2,1H3,(H2,15,17,18,20)
InChIKeyIDFFXMGZICGFMT-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.80
Rot. Bonds7

About 1-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(1,3,4-thiadiazol-2-yl)urea

1-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 51084625) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(1,3,4-thiadiazol-2-yl)urea
PubChem CID51084625
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name1-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESCC(OCC(O)CNC(=O)Nc1nncs1)c1ccccc1
InChIInChI=1S/C14H18N4O3S/c1-10(11-5-3-2-4-6-11)21-8-12(19)7-15-13(20)17-14-18-16-9-22-14/h2-6,9-10,12,19H,7-8H2,1H3,(H2,15,17,18,20)
InChIKeyIDFFXMGZICGFMT-UHFFFAOYSA-N
XLogP1.80
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-hydroxy-3-[(1R)-1-phenylethoxy]propyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 94031299
2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 62878500
1-[(2R)-2-hydroxy-4-methylpentyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 95977557
2-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]ethylurea
CID 83121787
1-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 52501992
(2R)-2-phenyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)acetic acid
CID 61193281
N-[(2R)-2-hydroxy-3-[(1R)-1-phenylethoxy]propyl]-5-methylthiophene-2-carboxamide
CID 94800112
N-[(2R)-2-hydroxy-3-[(1R)-1-phenylethoxy]propyl]cyclopentanecarboxamide
CID 94800865
(2R)-N-[(2R)-2-hydroxy-3-[(1S)-1-phenylethoxy]propyl]-2-thiophen-3-ylpropanamide
CID 124856624
N-[(2R)-2-hydroxy-3-[(1S)-1-phenylethoxy]propyl]pyridine-3-carboxamide
CID 96538610
(2S)-N-[(2R)-2-hydroxy-3-[(1S)-1-phenylethoxy]propyl]-2-thiophen-3-ylpropanamide
CID 97215274
2-methyl-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 80540120

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(1,3,4-thiadiazol-2-yl)urea (CID 51084625) is 1-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(1,3,4-thiadiazol-2-yl)urea is CC(OCC(O)CNC(=O)Nc1nncs1)c1ccccc1.
What is the InChIKey of 1-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The InChIKey is IDFFXMGZICGFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-10(11-5-3-2-4-6-11)21-8-12(19)7-15-13(20)17-14-18-16-9-22-14/h2-6,9-10,12,19H,7-8H2,1H3,(H2,15,17,18,20).
What are the key properties of 1-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(1,3,4-thiadiazol-2-yl)urea?
1-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 322.39 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 51084625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).