1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea

C15H18ClN3OS — CID 19687484

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea
SMILESCC(C)(C)c1cc(NC(=S)NCc2ccc(Cl)cc2)no1
InChIInChI=1S/C15H18ClN3OS/c1-15(2,3)12-8-13(19-20-12)18-14(21)17-9-10-4-6-11(16)7-5-10/h4-8H,9H2,1-3H3,(H2,17,18,19,21)
InChIKeyYWJRNIXLBLGBKZ-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.11
Rot. Bonds3

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea (PubChem CID 19687484) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea
PubChem CID19687484
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea
SMILESCC(C)(C)c1cc(NC(=S)NCc2ccc(Cl)cc2)no1
InChIInChI=1S/C15H18ClN3OS/c1-15(2,3)12-8-13(19-20-12)18-14(21)17-9-10-4-6-11(16)7-5-10/h4-8H,9H2,1-3H3,(H2,17,18,19,21)
InChIKeyYWJRNIXLBLGBKZ-UHFFFAOYSA-N
XLogP4.11
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea
CID 19687440
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methylthiourea
CID 19687473
4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid
CID 108812303
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-butylphenyl)thiourea
CID 19687443
1-(5-bromo-2-pyridinyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 2209123
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19687464
1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652264
1-[(4-chlorophenyl)methyl]-3-pyrimidin-4-ylthiourea
CID 45489553
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-2-(methylamino)propanamide;4-chlorobenzenethiol
CID 143852097
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea
CID 100781397
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea
CID 19649262

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea (CID 19687484) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea is CC(C)(C)c1cc(NC(=S)NCc2ccc(Cl)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea?
The InChIKey is YWJRNIXLBLGBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-15(2,3)12-8-13(19-20-12)18-14(21)17-9-10-4-6-11(16)7-5-10/h4-8H,9H2,1-3H3,(H2,17,18,19,21).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea has a molecular weight of 323.85 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea is sourced from PubChem (CID 19687484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).