3-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)thiourea

C8H15F3N2OS — CID 116507563

IUPAC3-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)thiourea
SMILESCOCCCNC(=S)N(C)CC(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-13(6-8(9,10)11)7(15)12-4-3-5-14-2/h3-6H2,1-2H3,(H,12,15)
InChIKeyHIFMKFGUEGQYHJ-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.39
Rot. Bonds5

About 3-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)thiourea

3-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)thiourea (PubChem CID 116507563) has the molecular formula C8H15F3N2OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name3-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)thiourea
PubChem CID116507563
Molecular FormulaC8H15F3N2OS
Molecular Weight244.28 g/mol
Exact Mass244.09
IUPAC Name3-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)thiourea
SMILESCOCCCNC(=S)N(C)CC(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-13(6-8(9,10)11)7(15)12-4-3-5-14-2/h3-6H2,1-2H3,(H,12,15)
InChIKeyHIFMKFGUEGQYHJ-UHFFFAOYSA-N
XLogP1.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.39
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

1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea
CID 116508676
3-(3-methoxypropyl)-1-methyl-1-pentylthiourea
CID 116507373
3-butyl-1-(3-methoxypropyl)-1-methylthiourea
CID 115595156
3-(3-methoxypropyl)-1-methyl-1-(2-methylbutyl)thiourea
CID 115620797
1-(2-methoxyethyl)-1,3-bis(3-methoxypropyl)thiourea
CID 115587999
1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea
CID 3940621
1-[(5-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea
CID 115571244
1-(1-cyclopropylethyl)-3-(3-methoxypropyl)-1-methylthiourea
CID 115577724
1-butyl-1-ethyl-3-(3-methoxypropyl)thiourea
CID 115570268
2-[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501631
1-(2-methoxyethyl)-3-(3-methoxypropyl)-1-(2-methylpropyl)thiourea
CID 115579212
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea
CID 19464873

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 3-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)thiourea (CID 116507563) is 3-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 3-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 3-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)thiourea is COCCCNC(=S)N(C)CC(F)(F)F.
What is the InChIKey of 3-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is HIFMKFGUEGQYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2OS/c1-13(6-8(9,10)11)7(15)12-4-3-5-14-2/h3-6H2,1-2H3,(H,12,15).
What are the key properties of 3-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)thiourea?
3-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 244.28 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 116507563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).