1-benzyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea

C13H14N4O2S — CID 840953

IUPAC1-benzyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea
SMILESCc1cc(C(=O)NNC(=S)NCc2ccccc2)no1
InChIInChI=1S/C13H14N4O2S/c1-9-7-11(17-19-9)12(18)15-16-13(20)14-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,18)(H2,14,16,20)
InChIKeyJQWSTBRLTXXYKH-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.29
Rot. Bonds3

About 1-benzyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea

1-benzyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea (PubChem CID 840953) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 1-benzyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea
PubChem CID840953
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name1-benzyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea
SMILESCc1cc(C(=O)NNC(=S)NCc2ccccc2)no1
InChIInChI=1S/C13H14N4O2S/c1-9-7-11(17-19-9)12(18)15-16-13(20)14-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,18)(H2,14,16,20)
InChIKeyJQWSTBRLTXXYKH-UHFFFAOYSA-N
XLogP1.29
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea?
The IUPAC name of 1-benzyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea (CID 840953) is 1-benzyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-benzyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea is Cc1cc(C(=O)NNC(=S)NCc2ccccc2)no1.
What is the InChIKey of 1-benzyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea?
The InChIKey is JQWSTBRLTXXYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-9-7-11(17-19-9)12(18)15-16-13(20)14-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,18)(H2,14,16,20).
What are the key properties of 1-benzyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea?
1-benzyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea has a molecular weight of 290.35 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea is sourced from PubChem (CID 840953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).