1-benzyl-3-[(4-methylphenyl)methyl]thiourea

C16H18N2S — CID 2441501

IUPAC1-benzyl-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C16H18N2S/c1-13-7-9-15(10-8-13)12-18-16(19)17-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,17,18,19)
InChIKeySRVDRAMYIKXYMX-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.16
Rot. Bonds4

About 1-benzyl-3-[(4-methylphenyl)methyl]thiourea

1-benzyl-3-[(4-methylphenyl)methyl]thiourea (PubChem CID 2441501) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-benzyl-3-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(4-methylphenyl)methyl]thiourea
PubChem CID2441501
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name1-benzyl-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C16H18N2S/c1-13-7-9-15(10-8-13)12-18-16(19)17-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,17,18,19)
InChIKeySRVDRAMYIKXYMX-UHFFFAOYSA-N
XLogP3.16
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylphenyl)methyl]-2-phenylethanethioamide
CID 102012463
N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide
CID 46762008
1-benzyl-3-propylthiourea
CID 12725927
1-(2-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 2444446
1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110953592
1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea
CID 19649413
N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide
CID 2467344
2-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]propanoic acid
CID 102471856
1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea
CID 5303099
1-dodecyl-3-[(4-methylphenyl)methyl]thiourea
CID 19651407
N-benzylethanethioamide
CID 3598879
1-(4-ethylphenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 8659235

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-methylphenyl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-[(4-methylphenyl)methyl]thiourea (CID 2441501) is 1-benzyl-3-[(4-methylphenyl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[(4-methylphenyl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-[(4-methylphenyl)methyl]thiourea is Cc1ccc(CNC(=S)NCc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-[(4-methylphenyl)methyl]thiourea?
The InChIKey is SRVDRAMYIKXYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-13-7-9-15(10-8-13)12-18-16(19)17-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,17,18,19).
What are the key properties of 1-benzyl-3-[(4-methylphenyl)methyl]thiourea?
1-benzyl-3-[(4-methylphenyl)methyl]thiourea has a molecular weight of 270.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 2441501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).