1-methyl-3-[3-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-ylmethoxy)propyl]thiourea

C13H22N4OS — CID 57148237

IUPAC1-methyl-3-[3-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-ylmethoxy)propyl]thiourea
SMILESCNC(=S)NCCCOCc1ncc2n1CCCC2
InChIInChI=1S/C13H22N4OS/c1-14-13(19)15-6-4-8-18-10-12-16-9-11-5-2-3-7-17(11)12/h9H,2-8,10H2,1H3,(H2,14,15,19)
InChIKeyWWSJZGSIKIHUNZ-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.22
Rot. Bonds6

About 1-methyl-3-[3-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-ylmethoxy)propyl]thiourea

1-methyl-3-[3-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-ylmethoxy)propyl]thiourea (PubChem CID 57148237) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-methyl-3-[3-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-ylmethoxy)propyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[3-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-ylmethoxy)propyl]thiourea
PubChem CID57148237
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name1-methyl-3-[3-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-ylmethoxy)propyl]thiourea
SMILESCNC(=S)NCCCOCc1ncc2n1CCCC2
InChIInChI=1S/C13H22N4OS/c1-14-13(19)15-6-4-8-18-10-12-16-9-11-5-2-3-7-17(11)12/h9H,2-8,10H2,1H3,(H2,14,15,19)
InChIKeyWWSJZGSIKIHUNZ-UHFFFAOYSA-N
XLogP1.22
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.22
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-ylmethoxy)propyl]thiourea?
The IUPAC name of 1-methyl-3-[3-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-ylmethoxy)propyl]thiourea (CID 57148237) is 1-methyl-3-[3-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-ylmethoxy)propyl]thiourea.
What is the SMILES notation for 1-methyl-3-[3-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-ylmethoxy)propyl]thiourea?
The canonical SMILES for 1-methyl-3-[3-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-ylmethoxy)propyl]thiourea is CNC(=S)NCCCOCc1ncc2n1CCCC2.
What is the InChIKey of 1-methyl-3-[3-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-ylmethoxy)propyl]thiourea?
The InChIKey is WWSJZGSIKIHUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-14-13(19)15-6-4-8-18-10-12-16-9-11-5-2-3-7-17(11)12/h9H,2-8,10H2,1H3,(H2,14,15,19).
What are the key properties of 1-methyl-3-[3-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-ylmethoxy)propyl]thiourea?
1-methyl-3-[3-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-ylmethoxy)propyl]thiourea has a molecular weight of 282.41 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-ylmethoxy)propyl]thiourea is sourced from PubChem (CID 57148237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).