3-(3-ethoxypropyl)-1-(3-fluorophenyl)-1-methylthiourea

C13H19FN2OS — CID 115701705

IUPAC3-(3-ethoxypropyl)-1-(3-fluorophenyl)-1-methylthiourea
SMILESCCOCCCNC(=S)N(C)c1cccc(F)c1
InChIInChI=1S/C13H19FN2OS/c1-3-17-9-5-8-15-13(18)16(2)12-7-4-6-11(14)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,15,18)
InChIKeyMANDEDZFAPGMNK-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.56
Rot. Bonds6

About 3-(3-ethoxypropyl)-1-(3-fluorophenyl)-1-methylthiourea

3-(3-ethoxypropyl)-1-(3-fluorophenyl)-1-methylthiourea (PubChem CID 115701705) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-(3-ethoxypropyl)-1-(3-fluorophenyl)-1-methylthiourea.

Molecular Properties

Compound Name3-(3-ethoxypropyl)-1-(3-fluorophenyl)-1-methylthiourea
PubChem CID115701705
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name3-(3-ethoxypropyl)-1-(3-fluorophenyl)-1-methylthiourea
SMILESCCOCCCNC(=S)N(C)c1cccc(F)c1
InChIInChI=1S/C13H19FN2OS/c1-3-17-9-5-8-15-13(18)16(2)12-7-4-6-11(14)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,15,18)
InChIKeyMANDEDZFAPGMNK-UHFFFAOYSA-N
XLogP2.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-(3-ethoxypropyl)-1-methyl-1-pyridin-3-ylthiourea
CID 116508775
1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea
CID 113231125
1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111877271
1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 113218424
2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222219
2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111222218
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111878111
4-ethoxy-N-[(3-fluorophenyl)methyl]butan-1-amine
CID 115584501
2-bromo-N-(3-ethoxypropyl)-5-fluorobenzamide
CID 24703752
N-(3-ethoxypropyl)-4-fluoro-2-hydroxybenzamide
CID 103829625
1-[(5-chlorothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-1-methylthiourea
CID 113218506
1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea
CID 3940621

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypropyl)-1-(3-fluorophenyl)-1-methylthiourea?
The IUPAC name of 3-(3-ethoxypropyl)-1-(3-fluorophenyl)-1-methylthiourea (CID 115701705) is 3-(3-ethoxypropyl)-1-(3-fluorophenyl)-1-methylthiourea.
What is the SMILES notation for 3-(3-ethoxypropyl)-1-(3-fluorophenyl)-1-methylthiourea?
The canonical SMILES for 3-(3-ethoxypropyl)-1-(3-fluorophenyl)-1-methylthiourea is CCOCCCNC(=S)N(C)c1cccc(F)c1.
What is the InChIKey of 3-(3-ethoxypropyl)-1-(3-fluorophenyl)-1-methylthiourea?
The InChIKey is MANDEDZFAPGMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-3-17-9-5-8-15-13(18)16(2)12-7-4-6-11(14)10-12/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,15,18).
What are the key properties of 3-(3-ethoxypropyl)-1-(3-fluorophenyl)-1-methylthiourea?
3-(3-ethoxypropyl)-1-(3-fluorophenyl)-1-methylthiourea has a molecular weight of 270.37 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropyl)-1-(3-fluorophenyl)-1-methylthiourea is sourced from PubChem (CID 115701705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).