1-(2-hydroxyethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-prop-2-enylurea

C17H22N4O2S — CID 111424041

IUPAC1-(2-hydroxyethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)Nc1nnc(C(CC)c2ccccc2)s1
InChIInChI=1S/C17H22N4O2S/c1-3-10-21(11-12-22)17(23)18-16-20-19-15(24-16)14(4-2)13-8-6-5-7-9-13/h3,5-9,14,22H,1,4,10-12H2,2H3,(H,18,20,23)
InChIKeyINZWBNOJIFOZDY-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.09
Rot. Bonds8

About 1-(2-hydroxyethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-prop-2-enylurea

1-(2-hydroxyethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-prop-2-enylurea (PubChem CID 111424041) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-prop-2-enylurea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-prop-2-enylurea
PubChem CID111424041
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-(2-hydroxyethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)Nc1nnc(C(CC)c2ccccc2)s1
InChIInChI=1S/C17H22N4O2S/c1-3-10-21(11-12-22)17(23)18-16-20-19-15(24-16)14(4-2)13-8-6-5-7-9-13/h3,5-9,14,22H,1,4,10-12H2,2H3,(H,18,20,23)
InChIKeyINZWBNOJIFOZDY-UHFFFAOYSA-N
XLogP3.09
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethyl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
CID 111431679
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423985
1-(1-hydroxypropan-2-yl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
CID 110010407
N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 71946235
1-(2-hydroxyethyl)-3-phenyl-1-prop-2-enylurea
CID 111423629
4-chloro-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1327524
N-[5-[(1S)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 929372
2-methoxy-N-[5-[(1S)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1389058
3-chloro-N-[5-[(1S)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1390679
N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]oxolane-3-carboxamide
CID 56782378
(3R)-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]oxolane-3-carboxamide
CID 95614654
3-[2-[ethyl(methyl)amino]phenyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424052

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-prop-2-enylurea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-prop-2-enylurea (CID 111424041) is 1-(2-hydroxyethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-prop-2-enylurea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-prop-2-enylurea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-prop-2-enylurea is C=CCN(CCO)C(=O)Nc1nnc(C(CC)c2ccccc2)s1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-prop-2-enylurea?
The InChIKey is INZWBNOJIFOZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-3-10-21(11-12-22)17(23)18-16-20-19-15(24-16)14(4-2)13-8-6-5-7-9-13/h3,5-9,14,22H,1,4,10-12H2,2H3,(H,18,20,23).
What are the key properties of 1-(2-hydroxyethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-prop-2-enylurea?
1-(2-hydroxyethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-prop-2-enylurea has a molecular weight of 346.46 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-prop-2-enylurea is sourced from PubChem (CID 111424041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).