1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea

C12H21N3O2S — CID 113235705

IUPAC1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)NC(C)c1c(C)noc1C
InChIInChI=1S/C12H21N3O2S/c1-7(6-16-5)13-12(18)14-8(2)11-9(3)15-17-10(11)4/h7-8H,6H2,1-5H3,(H2,13,14,18)
InChIKeyOASCWZWGHRAPKT-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.85
Rot. Bonds5

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

1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea (PubChem CID 113235705) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea
PubChem CID113235705
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)NC(C)c1c(C)noc1C
InChIInChI=1S/C12H21N3O2S/c1-7(6-16-5)13-12(18)14-8(2)11-9(3)15-17-10(11)4/h7-8H,6H2,1-5H3,(H2,13,14,18)
InChIKeyOASCWZWGHRAPKT-UHFFFAOYSA-N
XLogP1.85
TPSA59.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methoxypropanamide
CID 81102218
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methylurea
CID 115626660
1-(1-methoxypropan-2-yl)-3-(4-methylhexan-2-yl)thiourea
CID 115662327
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2,2-difluoroacetamide
CID 103515802
3-chloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]propanamide
CID 79237007
2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoylamino]acetic acid
CID 79242440
1-(1-methoxypropan-2-yl)-3-(1-thiophen-2-ylethyl)thiourea
CID 115570731
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methoxybutan-2-amine
CID 115720129
methyl 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]butanoate
CID 115353489
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 79236273
2-amino-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxypropanamide;hydrochloride
CID 120993315
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-(2-methylpropoxy)propan-2-ol
CID 79242225

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea?
The IUPAC name of 1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea (CID 113235705) is 1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea.
What is the SMILES notation for 1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea?
The canonical SMILES for 1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea is COCC(C)NC(=S)NC(C)c1c(C)noc1C.
What is the InChIKey of 1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea?
The InChIKey is OASCWZWGHRAPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-7(6-16-5)13-12(18)14-8(2)11-9(3)15-17-10(11)4/h7-8H,6H2,1-5H3,(H2,13,14,18).
What are the key properties of 1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea?
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea has a molecular weight of 271.39 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea is sourced from PubChem (CID 113235705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).