1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea

C13H18N2S — CID 4166728

IUPAC1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)N(C)Cc1ccccc1
InChIInChI=1S/C13H18N2S/c1-11(2)9-14-13(16)15(3)10-12-7-5-4-6-8-12/h4-8H,1,9-10H2,2-3H3,(H,14,16)
InChIKeyPHGFFVMTJAWULA-UHFFFAOYSA-N
MW234.37 g/mol
LogP2.57
Rot. Bonds4

About 1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea

1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea (PubChem CID 4166728) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea
PubChem CID4166728
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)N(C)Cc1ccccc1
InChIInChI=1S/C13H18N2S/c1-11(2)9-14-13(16)15(3)10-12-7-5-4-6-8-12/h4-8H,1,9-10H2,2-3H3,(H,14,16)
InChIKeyPHGFFVMTJAWULA-UHFFFAOYSA-N
XLogP2.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
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

1,3-dibenzyl-1-methylthiourea
CID 3811555
3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide
CID 24540914
1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 8770481
4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid
CID 114617979
1-benzyl-3-cyclopentyl-1-methylthiourea
CID 116507158
[benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate
CID 134917372
N-[[methyl(2-methylprop-2-enylcarbamothioyl)amino]carbamothioyl]benzamide
CID 10064747
1-benzyl-1,3-dimethyl-3-prop-1-en-2-ylurea
CID 70519358
1-methyl-3-(2-phenylethyl)-1-(thiophen-3-ylmethyl)thiourea
CID 9284077
1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8619912
N-(2-methylprop-2-enyl)-5-phenylpent-1-en-2-amine
CID 172569226
1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea
CID 8656769

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea (CID 4166728) is 1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is PHGFFVMTJAWULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-11(2)9-14-13(16)15(3)10-12-7-5-4-6-8-12/h4-8H,1,9-10H2,2-3H3,(H,14,16).
What are the key properties of 1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea?
1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 234.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 4166728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).