3-(2-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylthiourea

C21H24N4OS — CID 17275620

IUPAC3-(2-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylthiourea
SMILESCc1ccc(-c2noc(CN(C(=S)Nc3ccccc3C)C(C)C)n2)cc1
InChIInChI=1S/C21H24N4OS/c1-14(2)25(21(27)22-18-8-6-5-7-16(18)4)13-19-23-20(24-26-19)17-11-9-15(3)10-12-17/h5-12,14H,13H2,1-4H3,(H,22,27)
InChIKeySWLKWBLYHFGNNZ-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.96
Rot. Bonds5

About 3-(2-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylthiourea

3-(2-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylthiourea (PubChem CID 17275620) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylthiourea.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylthiourea
PubChem CID17275620
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name3-(2-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylthiourea
SMILESCc1ccc(-c2noc(CN(C(=S)Nc3ccccc3C)C(C)C)n2)cc1
InChIInChI=1S/C21H24N4OS/c1-14(2)25(21(27)22-18-8-6-5-7-16(18)4)13-19-23-20(24-26-19)17-11-9-15(3)10-12-17/h5-12,14H,13H2,1-4H3,(H,22,27)
InChIKeySWLKWBLYHFGNNZ-UHFFFAOYSA-N
XLogP4.96
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
CID 2227137
2-(4-methylphenyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide
CID 2997415
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-phenylphenyl)-N-propan-2-ylacetamide
CID 17020197
2-(4-methylphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylpropanamide
CID 3899843
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
CID 1243431
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide
CID 2231249
2,6-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 3164377
3-(2-methoxyphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylurea
CID 8895624
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1-propan-2-ylurea
CID 17275377
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-4-propan-2-yloxybenzamide
CID 18524881
2-chloro-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
CID 17020222
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzenesulfonamide
CID 1259410

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylthiourea?
The IUPAC name of 3-(2-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylthiourea (CID 17275620) is 3-(2-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylthiourea.
What is the SMILES notation for 3-(2-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylthiourea?
The canonical SMILES for 3-(2-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylthiourea is Cc1ccc(-c2noc(CN(C(=S)Nc3ccccc3C)C(C)C)n2)cc1.
What is the InChIKey of 3-(2-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylthiourea?
The InChIKey is SWLKWBLYHFGNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-14(2)25(21(27)22-18-8-6-5-7-16(18)4)13-19-23-20(24-26-19)17-11-9-15(3)10-12-17/h5-12,14H,13H2,1-4H3,(H,22,27).
What are the key properties of 3-(2-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylthiourea?
3-(2-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylthiourea has a molecular weight of 380.52 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylthiourea is sourced from PubChem (CID 17275620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).