1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea

C15H15N3O2S — CID 47085432

IUPAC1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea
SMILESC#CCOc1ccc(CCNC(=O)Nc2nccs2)cc1
InChIInChI=1S/C15H15N3O2S/c1-2-10-20-13-5-3-12(4-6-13)7-8-16-14(19)18-15-17-9-11-21-15/h1,3-6,9,11H,7-8,10H2,(H2,16,17,18,19)
InChIKeyRNABRBCGBGUHDU-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.52
Rot. Bonds6

About 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea

1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 47085432) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID47085432
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea
SMILESC#CCOc1ccc(CCNC(=O)Nc2nccs2)cc1
InChIInChI=1S/C15H15N3O2S/c1-2-10-20-13-5-3-12(4-6-13)7-8-16-14(19)18-15-17-9-11-21-15/h1,3-6,9,11H,7-8,10H2,(H2,16,17,18,19)
InChIKeyRNABRBCGBGUHDU-UHFFFAOYSA-N
XLogP2.52
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86875421
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 108891342
(Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 48836700
1-[2-(4-chlorophenoxy)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 47149786
1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea
CID 86940266
1-(3-phenylpropyl)-3-(1,3-thiazol-2-yl)urea
CID 47148360
1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86876809
1-(2-methoxy-4-methylphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86875415
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 56787666
1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86962670
1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea
CID 86875382
(2R)-2-ethoxy-N-[2-(4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 94814042

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea (CID 47085432) is 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea is C#CCOc1ccc(CCNC(=O)Nc2nccs2)cc1.
What is the InChIKey of 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is RNABRBCGBGUHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-2-10-20-13-5-3-12(4-6-13)7-8-16-14(19)18-15-17-9-11-21-15/h1,3-6,9,11H,7-8,10H2,(H2,16,17,18,19).
What are the key properties of 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea?
1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 301.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 47085432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).