1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea

C12H19N3O2S — CID 115576678

IUPAC1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea
SMILESCOCC(C)NC(=S)NCc1ccc(OC)nc1
InChIInChI=1S/C12H19N3O2S/c1-9(8-16-2)15-12(18)14-7-10-4-5-11(17-3)13-6-10/h4-6,9H,7-8H2,1-3H3,(H2,14,15,18)
InChIKeyBJBARIFYDWQTGB-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.09
Rot. Bonds6

About 1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea

1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea (PubChem CID 115576678) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea
PubChem CID115576678
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea
SMILESCOCC(C)NC(=S)NCc1ccc(OC)nc1
InChIInChI=1S/C12H19N3O2S/c1-9(8-16-2)15-12(18)14-7-10-4-5-11(17-3)13-6-10/h4-6,9H,7-8H2,1-3H3,(H2,14,15,18)
InChIKeyBJBARIFYDWQTGB-UHFFFAOYSA-N
XLogP1.09
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.09
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

1-(1-methoxypropan-2-yl)-3-(pyridin-4-ylmethyl)thiourea
CID 115570382
1-(1-methoxypropan-2-yl)-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111038786
1-(1-methoxypropan-2-yl)-2-methyl-3-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111836694
1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea
CID 115570381
1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 51096021
(2R)-2-[(6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid
CID 62992130
1-(1-methoxypropan-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiourea
CID 103882234
1-N,4-N-bis[(6-methoxy-3-pyridinyl)methyl]benzene-1,4-dicarboxamide
CID 24646071
(2R)-1-[(6-methoxy-3-pyridinyl)methylamino]propan-2-ol
CID 105014317
1-(1-methoxypropan-2-yl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea
CID 115583338
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 6-methoxypyridine-3-carboxylate
CID 18169821
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100580772

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea?
The IUPAC name of 1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea (CID 115576678) is 1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea is COCC(C)NC(=S)NCc1ccc(OC)nc1.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea?
The InChIKey is BJBARIFYDWQTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-9(8-16-2)15-12(18)14-7-10-4-5-11(17-3)13-6-10/h4-6,9H,7-8H2,1-3H3,(H2,14,15,18).
What are the key properties of 1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea?
1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea has a molecular weight of 269.37 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea is sourced from PubChem (CID 115576678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).