1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea

C13H18N2O2S — CID 100584082

IUPAC1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)NCCOC)cc1
InChIInChI=1S/C13H18N2O2S/c1-3-9-17-12-6-4-11(5-7-12)15-13(18)14-8-10-16-2/h3-7H,1,8-10H2,2H3,(H2,14,15,18)
InChIKeyKLLZJASHWRPGHA-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.18
Rot. Bonds7

About 1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea

1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea (PubChem CID 100584082) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea
PubChem CID100584082
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)NCCOC)cc1
InChIInChI=1S/C13H18N2O2S/c1-3-9-17-12-6-4-11(5-7-12)15-13(18)14-8-10-16-2/h3-7H,1,8-10H2,2H3,(H2,14,15,18)
InChIKeyKLLZJASHWRPGHA-UHFFFAOYSA-N
XLogP2.18
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8620154
1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea
CID 26169463
N-[4-(2-methoxyethoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17340476
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100737512
1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 100603032
1-(4-prop-2-enoxyphenyl)-3-(1H-pyrrol-2-ylmethyl)thiourea
CID 58752936
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100697010
1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea
CID 26169447
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100580489
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 133216429
N-(2-methoxyethyl)-3-[[2-oxo-2-(4-prop-2-enoxyanilino)ethyl]amino]benzamide
CID 54836232
1-cyclopentyl-3-(4-prop-2-enoxyphenyl)thiourea
CID 100582894

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea (CID 100584082) is 1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea is C=CCOc1ccc(NC(=S)NCCOC)cc1.
What is the InChIKey of 1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea?
The InChIKey is KLLZJASHWRPGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-9-17-12-6-4-11(5-7-12)15-13(18)14-8-10-16-2/h3-7H,1,8-10H2,2H3,(H2,14,15,18).
What are the key properties of 1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea?
1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea has a molecular weight of 266.37 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100584082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).