1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea

C11H17N3OS — CID 115570381

IUPAC1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea
SMILESCOCC(C)NC(=S)NCc1ccccn1
InChIInChI=1S/C11H17N3OS/c1-9(8-15-2)14-11(16)13-7-10-5-3-4-6-12-10/h3-6,9H,7-8H2,1-2H3,(H2,13,14,16)
InChIKeyAPIHCFHNSUYVTG-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.08
Rot. Bonds5

About 1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea

1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea (PubChem CID 115570381) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea
PubChem CID115570381
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea
SMILESCOCC(C)NC(=S)NCc1ccccn1
InChIInChI=1S/C11H17N3OS/c1-9(8-15-2)14-11(16)13-7-10-5-3-4-6-12-10/h3-6,9H,7-8H2,1-2H3,(H2,13,14,16)
InChIKeyAPIHCFHNSUYVTG-UHFFFAOYSA-N
XLogP1.08
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea
CID 115570468
1-(1-methoxypropan-2-yl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea
CID 115583338
1-(1-methoxypropan-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiourea
CID 103882234
1-(1-methoxypropan-2-yl)-3-[(6-methoxy-3-pyridinyl)methyl]thiourea
CID 115576678
1-[(2R)-1-methoxypropan-2-yl]-3-(2-phenylethyl)thiourea
CID 7941515
1-(1-methoxypropan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]thiourea
CID 115579102
1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-2-ylmethyl)thiourea
CID 134113662
1-(1-methoxypropan-2-yl)-3-[2-(1,3-thiazol-2-yl)ethyl]thiourea
CID 49314742
1-phenyl-3-(pyridin-2-ylmethyl)thiourea
CID 737300
1-[(3-ethylthiophen-2-yl)methyl]-3-(1-methoxypropan-2-yl)thiourea
CID 113254036
1-(3-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 100595465

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea (CID 115570381) is 1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea is COCC(C)NC(=S)NCc1ccccn1.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea?
The InChIKey is APIHCFHNSUYVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-9(8-15-2)14-11(16)13-7-10-5-3-4-6-12-10/h3-6,9H,7-8H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea?
1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea has a molecular weight of 239.34 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-3-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 115570381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).