1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea

C13H18N2S — CID 15113012

IUPAC1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)Nc1ccc(C)cc1C
InChIInChI=1S/C13H18N2S/c1-9(2)8-14-13(16)15-12-6-5-10(3)7-11(12)4/h5-7H,1,8H2,2-4H3,(H2,14,15,16)
InChIKeyMBHRDONDMJBXBM-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.17
Rot. Bonds3

About 1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea

1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea (PubChem CID 15113012) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea
PubChem CID15113012
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)Nc1ccc(C)cc1C
InChIInChI=1S/C13H18N2S/c1-9(2)8-14-13(16)15-12-6-5-10(3)7-11(12)4/h5-7H,1,8H2,2-4H3,(H2,14,15,16)
InChIKeyMBHRDONDMJBXBM-UHFFFAOYSA-N
XLogP3.17
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.17
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'}

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Related Compounds

1-(2-methylprop-2-enyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4664118
1-(2-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea
CID 8669073
1-(2,4-dimethylphenyl)-3-[(2-methylphenyl)methyl]thiourea
CID 92766117
1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea
CID 8625821
1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea
CID 102700047
1-(2,5-difluorophenyl)-3-(2-methylprop-2-enyl)thiourea
CID 8668962
1-tert-butyl-3-(2,4-dimethylphenyl)thiourea
CID 2797643
1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 799681
N-[(2,4-dimethylphenyl)carbamothioyl]propanamide
CID 3777928
1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea
CID 2363033
1-(2,4-dimethylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 899237
1-(2,4-dimethylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19325118

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea (CID 15113012) is 1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)Nc1ccc(C)cc1C.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is MBHRDONDMJBXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-9(2)8-14-13(16)15-12-6-5-10(3)7-11(12)4/h5-7H,1,8H2,2-4H3,(H2,14,15,16).
What are the key properties of 1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea?
1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 234.37 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 15113012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).