3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylthiourea

C20H21N3OS — CID 2108386

IUPAC3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylthiourea
SMILESCc1noc(C)c1CN(C(=S)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H21N3OS/c1-15-19(16(2)24-22-15)14-23(18-11-7-4-8-12-18)20(25)21-13-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3,(H,21,25)
InChIKeyWDZNMINAXGAERF-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.37
Rot. Bonds5

About 3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylthiourea

3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylthiourea (PubChem CID 2108386) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylthiourea.

Molecular Properties

Compound Name3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylthiourea
PubChem CID2108386
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylthiourea
SMILESCc1noc(C)c1CN(C(=S)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H21N3OS/c1-15-19(16(2)24-22-15)14-23(18-11-7-4-8-12-18)20(25)21-13-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3,(H,21,25)
InChIKeyWDZNMINAXGAERF-UHFFFAOYSA-N
XLogP4.37
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylthiourea 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

N-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 18194355
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylthiourea
CID 47950220
(1S)-2,2-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-N-phenylcyclopropane-1-carboxamide
CID 30094731
3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)thiourea
CID 1169929
1,3-dibenzyl-1-methylthiourea
CID 3811555
1-benzyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylpyrazole-4-carboxamide
CID 75461031
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-ethyl-N-phenylacetamide
CID 43025463
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-oxo-N-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 167827584
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-phenylpropan-1-ol
CID 63260892
(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-phenylpropan-1-ol
CID 102610247
3-benzyl-1,1-diethylthiourea
CID 10922120
1-benzyl-3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-4-yl]urea
CID 67381809

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylthiourea?
The IUPAC name of 3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylthiourea (CID 2108386) is 3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylthiourea.
What is the SMILES notation for 3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylthiourea?
The canonical SMILES for 3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylthiourea is Cc1noc(C)c1CN(C(=S)NCc1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylthiourea?
The InChIKey is WDZNMINAXGAERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-15-19(16(2)24-22-15)14-23(18-11-7-4-8-12-18)20(25)21-13-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3,(H,21,25).
What are the key properties of 3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylthiourea?
3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylthiourea has a molecular weight of 351.48 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylthiourea is sourced from PubChem (CID 2108386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).