1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methylthiourea

C9H15N3OS — CID 19687473

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methylthiourea
SMILESCNC(=S)Nc1cc(C(C)(C)C)on1
InChIInChI=1S/C9H15N3OS/c1-9(2,3)6-5-7(12-13-6)11-8(14)10-4/h5H,1-4H3,(H2,10,11,12,14)
InChIKeyFMLXRTYDOVMYPT-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.89
Rot. Bonds1

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methylthiourea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methylthiourea (PubChem CID 19687473) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methylthiourea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methylthiourea
PubChem CID19687473
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methylthiourea
SMILESCNC(=S)Nc1cc(C(C)(C)C)on1
InChIInChI=1S/C9H15N3OS/c1-9(2,3)6-5-7(12-13-6)11-8(14)10-4/h5H,1-4H3,(H2,10,11,12,14)
InChIKeyFMLXRTYDOVMYPT-UHFFFAOYSA-N
XLogP1.89
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.89
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
(5-tert-butyl-1,2-oxazol-3-yl)carbamic acid
CID 21098071
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea
CID 19687484
(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 6453261
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19687464
CID 58990227
CID 58990227
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19687492
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxy-5-phenylphenyl)thiourea
CID 23908367
1-N'-(5-tert-butyl-1,2-oxazol-3-yl)-1-N-(4-methylphenyl)ethene-1,1-diamine
CID 143052390
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-phenylurea
CID 2813558
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-fluorophenyl)urea
CID 17380662
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-ethylsulfanyl-2-methylpropanamide
CID 59703925

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methylthiourea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methylthiourea (CID 19687473) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methylthiourea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methylthiourea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methylthiourea is CNC(=S)Nc1cc(C(C)(C)C)on1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methylthiourea?
The InChIKey is FMLXRTYDOVMYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-9(2,3)6-5-7(12-13-6)11-8(14)10-4/h5H,1-4H3,(H2,10,11,12,14).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methylthiourea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methylthiourea has a molecular weight of 213.31 g/mol, XLogP of 1.89, 1 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-methylthiourea is sourced from PubChem (CID 19687473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).