2-methoxy-4-prop-2-enylphenol;[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]thiourea

C16H24N2O6S — CID 175302142

IUPAC2-methoxy-4-prop-2-enylphenol;[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]thiourea
SMILESC=CCc1ccc(O)c(OC)c1.NC(=S)NC1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H12O2.C6H12N2O4S/c1-3-4-8-5-6-9(11)10(7-8)12-2;7-6(13)8-5-4(11)3(10)2(9)1-12-5/h3,5-7,11H,1,4H2,2H3;2-5,9-11H,1H2,(H3,7,8,13)/t;2-,3+,4-,5?/m.1/s1
InChIKeyKWWWIRMDZNHGOR-HWQQROTDSA-N
MW372.44 g/mol
LogP-0.61
Rot. Bonds4

About 2-methoxy-4-prop-2-enylphenol;[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]thiourea

2-methoxy-4-prop-2-enylphenol;[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]thiourea (PubChem CID 175302142) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-methoxy-4-prop-2-enylphenol;[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]thiourea.

Molecular Properties

Compound Name2-methoxy-4-prop-2-enylphenol;[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]thiourea
PubChem CID175302142
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Name2-methoxy-4-prop-2-enylphenol;[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]thiourea
SMILESC=CCc1ccc(O)c(OC)c1.NC(=S)NC1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H12O2.C6H12N2O4S/c1-3-4-8-5-6-9(11)10(7-8)12-2;7-6(13)8-5-4(11)3(10)2(9)1-12-5/h3,5-7,11H,1,4H2,2H3;2-5,9-11H,1H2,(H3,7,8,13)/t;2-,3+,4-,5?/m.1/s1
InChIKeyKWWWIRMDZNHGOR-HWQQROTDSA-N
XLogP-0.61
TPSA137.43 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 5-0.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-prop-2-enylphenol;hydroiodide
CID 172782314
CID 69284850
CID 69284850
buta-1,3-diene;bis(2-methoxy-4-prop-2-enylphenol)
CID 175132786
2-methoxy-4-prop-2-enylphenol;propanimidamide
CID 174912037
1-deuteriooxy-2-methoxy-4-prop-2-enylbenzene
CID 123654669
2-methoxy-1-prop-2-enoxy-4-prop-2-enylbenzene;2-methoxy-4-prop-2-enylphenol
CID 160676628
2-methoxy-6-methyl-4-prop-2-enylphenol;2-methoxy-4-prop-2-enylphenol
CID 158780722
ethoxybenzene;2-methoxy-4-prop-2-enylphenol
CID 69392132
2-methoxy-4-prop-2-enylphenol;2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol
CID 67418648
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
2-methoxy-4-prop-2-enylphenol;prop-1-enylbenzene
CID 78421503
(2S,3R,4R,5S,6R)-2-(2-methoxy-4-prop-2-enylphenoxy)-6-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 22524230

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-prop-2-enylphenol;[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]thiourea?
The IUPAC name of 2-methoxy-4-prop-2-enylphenol;[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]thiourea (CID 175302142) is 2-methoxy-4-prop-2-enylphenol;[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]thiourea.
What is the SMILES notation for 2-methoxy-4-prop-2-enylphenol;[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]thiourea?
The canonical SMILES for 2-methoxy-4-prop-2-enylphenol;[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]thiourea is C=CCc1ccc(O)c(OC)c1.NC(=S)NC1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-methoxy-4-prop-2-enylphenol;[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]thiourea?
The InChIKey is KWWWIRMDZNHGOR-HWQQROTDSA-N. The full InChI is InChI=1S/C10H12O2.C6H12N2O4S/c1-3-4-8-5-6-9(11)10(7-8)12-2;7-6(13)8-5-4(11)3(10)2(9)1-12-5/h3,5-7,11H,1,4H2,2H3;2-5,9-11H,1H2,(H3,7,8,13)/t;2-,3+,4-,5?/m.1/s1.
What are the key properties of 2-methoxy-4-prop-2-enylphenol;[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]thiourea?
2-methoxy-4-prop-2-enylphenol;[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]thiourea has a molecular weight of 372.44 g/mol, XLogP of -0.61, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-prop-2-enylphenol;[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]thiourea is sourced from PubChem (CID 175302142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).