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

C11H19N3OS — CID 47950224

IUPAC1-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiourea
SMILESCCCCNC(=S)NCc1c(C)noc1C
InChIInChI=1S/C11H19N3OS/c1-4-5-6-12-11(16)13-7-10-8(2)14-15-9(10)3/h4-7H2,1-3H3,(H2,12,13,16)
InChIKeyAMJDCSYIMMKDLE-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.06
Rot. Bonds5

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

1-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiourea (PubChem CID 47950224) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 1-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiourea
PubChem CID47950224
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name1-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiourea
SMILESCCCCNC(=S)NCc1c(C)noc1C
InChIInChI=1S/C11H19N3OS/c1-4-5-6-12-11(16)13-7-10-8(2)14-15-9(10)3/h4-7H2,1-3H3,(H2,12,13,16)
InChIKeyAMJDCSYIMMKDLE-UHFFFAOYSA-N
XLogP2.06
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiourea?
The IUPAC name of 1-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiourea (CID 47950224) is 1-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiourea is CCCCNC(=S)NCc1c(C)noc1C.
What is the InChIKey of 1-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiourea?
The InChIKey is AMJDCSYIMMKDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-4-5-6-12-11(16)13-7-10-8(2)14-15-9(10)3/h4-7H2,1-3H3,(H2,12,13,16).
What are the key properties of 1-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiourea?
1-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiourea has a molecular weight of 241.36 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiourea is sourced from PubChem (CID 47950224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).