1-(3-methylphenyl)-3-prop-2-enylthiourea

C11H14N2S — CID 3492074

IUPAC1-(3-methylphenyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cccc(C)c1
InChIInChI=1S/C11H14N2S/c1-3-7-12-11(14)13-10-6-4-5-9(2)8-10/h3-6,8H,1,7H2,2H3,(H2,12,13,14)
InChIKeyUPUCUDIBNAWHBA-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.47
Rot. Bonds3

About 1-(3-methylphenyl)-3-prop-2-enylthiourea

1-(3-methylphenyl)-3-prop-2-enylthiourea (PubChem CID 3492074) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-prop-2-enylthiourea
PubChem CID3492074
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name1-(3-methylphenyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cccc(C)c1
InChIInChI=1S/C11H14N2S/c1-3-7-12-11(14)13-10-6-4-5-9(2)8-10/h3-6,8H,1,7H2,2H3,(H2,12,13,14)
InChIKeyUPUCUDIBNAWHBA-UHFFFAOYSA-N
XLogP2.47
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-methylphenyl)-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

Related Compounds

1-(3-methylanilino)-3-prop-2-enylthiourea
CID 8668733
N'-(3-methylphenyl)-N-prop-2-enyloxamide
CID 2290778
1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea
CID 92527157
1-(3-methylphenyl)-3-[4-(prop-2-enylcarbamoylamino)phenyl]urea
CID 36517218
1-(3-cyanophenyl)-3-prop-2-enylthiourea
CID 4601602
1-(2,6-dimethylphenyl)-3-prop-2-enylthiourea
CID 5200101
N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide
CID 28639567
1-(3-methylphenyl)-3-pyridin-4-ylthiourea
CID 19655574
1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100628390
1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea
CID 19687650
1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea
CID 8624786
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(3-methylphenyl)-3-prop-2-enylthiourea (CID 3492074) is 1-(3-methylphenyl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-prop-2-enylthiourea?
The InChIKey is UPUCUDIBNAWHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-3-7-12-11(14)13-10-6-4-5-9(2)8-10/h3-6,8H,1,7H2,2H3,(H2,12,13,14).
What are the key properties of 1-(3-methylphenyl)-3-prop-2-enylthiourea?
1-(3-methylphenyl)-3-prop-2-enylthiourea has a molecular weight of 206.31 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-prop-2-enylthiourea is sourced from PubChem (CID 3492074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).