1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea

C13H18N2O2S — CID 26169463

IUPAC1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(OCCOC)cc1
InChIInChI=1S/C13H18N2O2S/c1-3-8-14-13(18)15-11-4-6-12(7-5-11)17-10-9-16-2/h3-7H,1,8-10H2,2H3,(H2,14,15,18)
InChIKeyRVQNFWIQJJIZSY-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.18
Rot. Bonds7

About 1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea

1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea (PubChem CID 26169463) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea
PubChem CID26169463
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(OCCOC)cc1
InChIInChI=1S/C13H18N2O2S/c1-3-8-14-13(18)15-11-4-6-12(7-5-11)17-10-9-16-2/h3-7H,1,8-10H2,2H3,(H2,14,15,18)
InChIKeyRVQNFWIQJJIZSY-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-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea
CID 26169447
1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 100584082
1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea
CID 8620453
N-[4-(2-methoxyethoxy)phenyl]-2-(prop-2-enylamino)acetamide
CID 54818436
4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17353818
N-[4-(2-methoxyethoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17340476
1-(4-ethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8620154
1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea
CID 8679715
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]hexanamide
CID 17340586
N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169590
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 17340536
methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353758

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea (CID 26169463) is 1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(OCCOC)cc1.
What is the InChIKey of 1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea?
The InChIKey is RVQNFWIQJJIZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-8-14-13(18)15-11-4-6-12(7-5-11)17-10-9-16-2/h3-7H,1,8-10H2,2H3,(H2,14,15,18).
What are the key properties of 1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea?
1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea 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-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 26169463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).