butoxymethylthiourea

C6H14N2OS — CID 87434548

IUPACbutoxymethylthiourea
SMILESCCCCOCNC(N)=S
InChIInChI=1S/C6H14N2OS/c1-2-3-4-9-5-8-6(7)10/h2-5H2,1H3,(H3,7,8,10)
InChIKeyYRFOLPOYYFKICW-UHFFFAOYSA-N
MW162.26 g/mol
LogP0.59
Rot. Bonds5

About butoxymethylthiourea

butoxymethylthiourea (PubChem CID 87434548) has the molecular formula C6H14N2OS and a molecular weight of 162.26 g/mol. Its IUPAC name is butoxymethylthiourea.

Molecular Properties

Compound Namebutoxymethylthiourea
PubChem CID87434548
Molecular FormulaC6H14N2OS
Molecular Weight162.26 g/mol
Exact Mass162.08
IUPAC Namebutoxymethylthiourea
SMILESCCCCOCNC(N)=S
InChIInChI=1S/C6H14N2OS/c1-2-3-4-9-5-8-6(7)10/h2-5H2,1H3,(H3,7,8,10)
InChIKeyYRFOLPOYYFKICW-UHFFFAOYSA-N
XLogP0.59
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butoxymethylthiourea?
The IUPAC name of butoxymethylthiourea (CID 87434548) is butoxymethylthiourea.
What is the SMILES notation for butoxymethylthiourea?
The canonical SMILES for butoxymethylthiourea is CCCCOCNC(N)=S.
What is the InChIKey of butoxymethylthiourea?
The InChIKey is YRFOLPOYYFKICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2OS/c1-2-3-4-9-5-8-6(7)10/h2-5H2,1H3,(H3,7,8,10).
What are the key properties of butoxymethylthiourea?
butoxymethylthiourea has a molecular weight of 162.26 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butoxymethylthiourea is sourced from PubChem (CID 87434548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).