1-(3-methoxypropyl)-3-[(2-methylpyrimidin-4-yl)methyl]thiourea

C11H18N4OS — CID 115587874

IUPAC1-(3-methoxypropyl)-3-[(2-methylpyrimidin-4-yl)methyl]thiourea
SMILESCOCCCNC(=S)NCc1ccnc(C)n1
InChIInChI=1S/C11H18N4OS/c1-9-12-6-4-10(15-9)8-14-11(17)13-5-3-7-16-2/h4,6H,3,5,7-8H2,1-2H3,(H2,13,14,17)
InChIKeyGLNIZIVEXFUGIY-UHFFFAOYSA-N
MW254.36 g/mol
LogP0.79
Rot. Bonds6

About 1-(3-methoxypropyl)-3-[(2-methylpyrimidin-4-yl)methyl]thiourea

1-(3-methoxypropyl)-3-[(2-methylpyrimidin-4-yl)methyl]thiourea (PubChem CID 115587874) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[(2-methylpyrimidin-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[(2-methylpyrimidin-4-yl)methyl]thiourea
PubChem CID115587874
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name1-(3-methoxypropyl)-3-[(2-methylpyrimidin-4-yl)methyl]thiourea
SMILESCOCCCNC(=S)NCc1ccnc(C)n1
InChIInChI=1S/C11H18N4OS/c1-9-12-6-4-10(15-9)8-14-11(17)13-5-3-7-16-2/h4,6H,3,5,7-8H2,1-2H3,(H2,13,14,17)
InChIKeyGLNIZIVEXFUGIY-UHFFFAOYSA-N
XLogP0.79
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 50.79
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-benzyl-3-(3-methoxypropyl)thiourea
CID 19649292
1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 103618329
1-(3-methoxypropyl)-3-pyrimidin-2-ylthiourea
CID 94830952
4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine
CID 115513579
2-[(2-methylpyrimidin-4-yl)methylamino]ethyl carbamate
CID 83211810
methyl 4-[(2-methylpyrimidin-4-yl)methylcarbamoyl]benzoate;molecular hydrogen
CID 142290980
4-methoxy-2-methyl-1-[(2-methylpyrimidin-4-yl)methylamino]butan-2-ol
CID 114164015
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 19324710
N-[(2-methylpyrimidin-4-yl)methyl]propan-1-amine
CID 46785088
N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyethanamine
CID 106451723
1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 115575039
2-(2-methylprop-2-enoxy)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 114465996

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[(2-methylpyrimidin-4-yl)methyl]thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-[(2-methylpyrimidin-4-yl)methyl]thiourea (CID 115587874) is 1-(3-methoxypropyl)-3-[(2-methylpyrimidin-4-yl)methyl]thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[(2-methylpyrimidin-4-yl)methyl]thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[(2-methylpyrimidin-4-yl)methyl]thiourea is COCCCNC(=S)NCc1ccnc(C)n1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[(2-methylpyrimidin-4-yl)methyl]thiourea?
The InChIKey is GLNIZIVEXFUGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-9-12-6-4-10(15-9)8-14-11(17)13-5-3-7-16-2/h4,6H,3,5,7-8H2,1-2H3,(H2,13,14,17).
What are the key properties of 1-(3-methoxypropyl)-3-[(2-methylpyrimidin-4-yl)methyl]thiourea?
1-(3-methoxypropyl)-3-[(2-methylpyrimidin-4-yl)methyl]thiourea has a molecular weight of 254.36 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[(2-methylpyrimidin-4-yl)methyl]thiourea is sourced from PubChem (CID 115587874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).