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

C10H16N4O2S — CID 5084517

IUPAC1-butyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1cc(C)on1
InChIInChI=1S/C10H16N4O2S/c1-3-4-5-11-10(17)13-12-9(15)8-6-7(2)16-14-8/h6H,3-5H2,1-2H3,(H,12,15)(H2,11,13,17)
InChIKeyOZAOXMFUOQKQAI-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.89
Rot. Bonds4

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

1-butyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea (PubChem CID 5084517) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-butyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea
PubChem CID5084517
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name1-butyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1cc(C)on1
InChIInChI=1S/C10H16N4O2S/c1-3-4-5-11-10(17)13-12-9(15)8-6-7(2)16-14-8/h6H,3-5H2,1-2H3,(H,12,15)(H2,11,13,17)
InChIKeyOZAOXMFUOQKQAI-UHFFFAOYSA-N
XLogP0.89
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea?
The IUPAC name of 1-butyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea (CID 5084517) is 1-butyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-butyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-butyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea is CCCCNC(=S)NNC(=O)c1cc(C)on1.
What is the InChIKey of 1-butyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea?
The InChIKey is OZAOXMFUOQKQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-3-4-5-11-10(17)13-12-9(15)8-6-7(2)16-14-8/h6H,3-5H2,1-2H3,(H,12,15)(H2,11,13,17).
What are the key properties of 1-butyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea?
1-butyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea has a molecular weight of 256.33 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiourea is sourced from PubChem (CID 5084517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).