1-(3-methoxypropyl)-3-pyrimidin-2-ylthiourea

C9H14N4OS — CID 94830952

IUPAC1-(3-methoxypropyl)-3-pyrimidin-2-ylthiourea
SMILESCOCCCNC(=S)Nc1ncccn1
InChIInChI=1S/C9H14N4OS/c1-14-7-3-6-12-9(15)13-8-10-4-2-5-11-8/h2,4-5H,3,6-7H2,1H3,(H2,10,11,12,13,15)
InChIKeyLULMIZXGIXKOQC-UHFFFAOYSA-N
MW226.31 g/mol
LogP0.80
Rot. Bonds5

About 1-(3-methoxypropyl)-3-pyrimidin-2-ylthiourea

1-(3-methoxypropyl)-3-pyrimidin-2-ylthiourea (PubChem CID 94830952) has the molecular formula C9H14N4OS and a molecular weight of 226.31 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-pyrimidin-2-ylthiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-pyrimidin-2-ylthiourea
PubChem CID94830952
Molecular FormulaC9H14N4OS
Molecular Weight226.31 g/mol
Exact Mass226.09
IUPAC Name1-(3-methoxypropyl)-3-pyrimidin-2-ylthiourea
SMILESCOCCCNC(=S)Nc1ncccn1
InChIInChI=1S/C9H14N4OS/c1-14-7-3-6-12-9(15)13-8-10-4-2-5-11-8/h2,4-5H,3,6-7H2,1H3,(H2,10,11,12,13,15)
InChIKeyLULMIZXGIXKOQC-UHFFFAOYSA-N
XLogP0.80
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.31
LogP ≤ 50.80
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-(3-ethoxypropyl)-3-pyrimidin-2-ylthiourea
CID 100559977
1-(3-propan-2-yloxypropyl)-3-pyrimidin-2-ylthiourea
CID 100559986
1-[2-(2-methoxyethyl)phenyl]-3-(3-methoxypropyl)thiourea
CID 102846832
1-benzyl-3-(3-methoxypropyl)thiourea
CID 19649292
1-(3-methoxypropyl)-3-(4-methyl-3-pyridinyl)thiourea
CID 115612153
1-(3,5-difluorophenyl)-3-(3-methoxypropyl)thiourea
CID 17272351
1-(3-methoxypropyl)-3-(2-phenylphenyl)thiourea
CID 19711809
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
CID 100777257
1-(3-methoxypropyl)-3-[(2-methylpyrimidin-4-yl)methyl]thiourea
CID 115587874
1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
CID 2725123
1-[1-(1H-imidazol-2-yl)ethyl]-3-(3-methoxypropyl)thiourea
CID 116510318
1-(3-methoxypropyl)-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]thiourea
CID 106395704

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-pyrimidin-2-ylthiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-pyrimidin-2-ylthiourea (CID 94830952) is 1-(3-methoxypropyl)-3-pyrimidin-2-ylthiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-pyrimidin-2-ylthiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-pyrimidin-2-ylthiourea is COCCCNC(=S)Nc1ncccn1.
What is the InChIKey of 1-(3-methoxypropyl)-3-pyrimidin-2-ylthiourea?
The InChIKey is LULMIZXGIXKOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-14-7-3-6-12-9(15)13-8-10-4-2-5-11-8/h2,4-5H,3,6-7H2,1H3,(H2,10,11,12,13,15).
What are the key properties of 1-(3-methoxypropyl)-3-pyrimidin-2-ylthiourea?
1-(3-methoxypropyl)-3-pyrimidin-2-ylthiourea has a molecular weight of 226.31 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-pyrimidin-2-ylthiourea is sourced from PubChem (CID 94830952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).