3-(4-methoxyphenyl)-1-prop-2-enyl-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea

C18H17N5O2S — CID 1076247

IUPAC3-(4-methoxyphenyl)-1-prop-2-enyl-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
SMILESC=CCN(C(=O)Nc1ccc(OC)cc1)c1nnc(-c2ccncc2)s1
InChIInChI=1S/C18H17N5O2S/c1-3-12-23(17(24)20-14-4-6-15(25-2)7-5-14)18-22-21-16(26-18)13-8-10-19-11-9-13/h3-11H,1,12H2,2H3,(H,20,24)
InChIKeyLLCRYZWYWUOEOG-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.83
Rot. Bonds6

About 3-(4-methoxyphenyl)-1-prop-2-enyl-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea

3-(4-methoxyphenyl)-1-prop-2-enyl-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 1076247) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-prop-2-enyl-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-prop-2-enyl-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID1076247
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name3-(4-methoxyphenyl)-1-prop-2-enyl-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
SMILESC=CCN(C(=O)Nc1ccc(OC)cc1)c1nnc(-c2ccncc2)s1
InChIInChI=1S/C18H17N5O2S/c1-3-12-23(17(24)20-14-4-6-15(25-2)7-5-14)18-22-21-16(26-18)13-8-10-19-11-9-13/h3-11H,1,12H2,2H3,(H,20,24)
InChIKeyLLCRYZWYWUOEOG-UHFFFAOYSA-N
XLogP3.83
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-prop-2-enyl-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 3-(4-methoxyphenyl)-1-prop-2-enyl-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea (CID 1076247) is 3-(4-methoxyphenyl)-1-prop-2-enyl-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-prop-2-enyl-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 3-(4-methoxyphenyl)-1-prop-2-enyl-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea is C=CCN(C(=O)Nc1ccc(OC)cc1)c1nnc(-c2ccncc2)s1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-prop-2-enyl-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is LLCRYZWYWUOEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-3-12-23(17(24)20-14-4-6-15(25-2)7-5-14)18-22-21-16(26-18)13-8-10-19-11-9-13/h3-11H,1,12H2,2H3,(H,20,24).
What are the key properties of 3-(4-methoxyphenyl)-1-prop-2-enyl-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
3-(4-methoxyphenyl)-1-prop-2-enyl-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 367.43 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-prop-2-enyl-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 1076247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).