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

C11H19N3O2S — CID 47950274

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCc1c(C)noc1C
InChIInChI=1S/C11H19N3O2S/c1-8-10(9(2)16-14-8)7-13-11(17)12-5-4-6-15-3/h4-7H2,1-3H3,(H2,12,13,17)
InChIKeyWPSKXTZHGJBZKQ-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.29
Rot. Bonds6

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

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea (PubChem CID 47950274) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
PubChem CID47950274
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCc1c(C)noc1C
InChIInChI=1S/C11H19N3O2S/c1-8-10(9(2)16-14-8)7-13-11(17)12-5-4-6-15-3/h4-7H2,1-3H3,(H2,12,13,17)
InChIKeyWPSKXTZHGJBZKQ-UHFFFAOYSA-N
XLogP1.29
TPSA59.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiourea
CID 47950224
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methoxyethanamine
CID 28780758
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methoxyethyl)urea
CID 47856555
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 19324828
1-benzyl-3-(3-methoxypropyl)thiourea
CID 19649292
N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine
CID 60887968
1-(3-methoxypropyl)-3-[(2-methylpyrimidin-4-yl)methyl]thiourea
CID 115587874
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 19324710
1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 103618329
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 28781588
1-(3-methoxypropyl)-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]thiourea
CID 106395704
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-phenoxyethyl)urea
CID 47863203

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea (CID 47950274) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)NCc1c(C)noc1C.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea?
The InChIKey is WPSKXTZHGJBZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-8-10(9(2)16-14-8)7-13-11(17)12-5-4-6-15-3/h4-7H2,1-3H3,(H2,12,13,17).
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea has a molecular weight of 257.36 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 47950274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).