1-[(2-methoxyphenyl)methyl]-3-prop-2-enylthiourea

C12H16N2OS — CID 2171101

IUPAC1-[(2-methoxyphenyl)methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCc1ccccc1OC
InChIInChI=1S/C12H16N2OS/c1-3-8-13-12(16)14-9-10-6-4-5-7-11(10)15-2/h3-7H,1,8-9H2,2H3,(H2,13,14,16)
InChIKeyIESZALNZPJLTHI-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.85
Rot. Bonds5

About 1-[(2-methoxyphenyl)methyl]-3-prop-2-enylthiourea

1-[(2-methoxyphenyl)methyl]-3-prop-2-enylthiourea (PubChem CID 2171101) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-3-prop-2-enylthiourea
PubChem CID2171101
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name1-[(2-methoxyphenyl)methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCc1ccccc1OC
InChIInChI=1S/C12H16N2OS/c1-3-8-13-12(16)14-9-10-6-4-5-7-11(10)15-2/h3-7H,1,8-9H2,2H3,(H2,13,14,16)
InChIKeyIESZALNZPJLTHI-UHFFFAOYSA-N
XLogP1.85
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2-methoxyphenyl)methyl]-3-prop-2-enylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-prop-2-enylthiourea (CID 2171101) is 1-[(2-methoxyphenyl)methyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-3-prop-2-enylthiourea is C=CCNC(=S)NCc1ccccc1OC.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-3-prop-2-enylthiourea?
The InChIKey is IESZALNZPJLTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-3-8-13-12(16)14-9-10-6-4-5-7-11(10)15-2/h3-7H,1,8-9H2,2H3,(H2,13,14,16).
What are the key properties of 1-[(2-methoxyphenyl)methyl]-3-prop-2-enylthiourea?
1-[(2-methoxyphenyl)methyl]-3-prop-2-enylthiourea has a molecular weight of 236.34 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 2171101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).