3-[2-(dimethylamino)ethyl]-1-[(2-fluorophenyl)methyl]-1-methylthiourea

C13H20FN3S — CID 8771034

IUPAC3-[2-(dimethylamino)ethyl]-1-[(2-fluorophenyl)methyl]-1-methylthiourea
SMILESCN(C)CCNC(=S)N(C)Cc1ccccc1F
InChIInChI=1S/C13H20FN3S/c1-16(2)9-8-15-13(18)17(3)10-11-6-4-5-7-12(11)14/h4-7H,8-10H2,1-3H3,(H,15,18)
InChIKeyNHTOBEBAEUWMCM-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.69
Rot. Bonds5

About 3-[2-(dimethylamino)ethyl]-1-[(2-fluorophenyl)methyl]-1-methylthiourea

3-[2-(dimethylamino)ethyl]-1-[(2-fluorophenyl)methyl]-1-methylthiourea (PubChem CID 8771034) has the molecular formula C13H20FN3S and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-1-[(2-fluorophenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-1-[(2-fluorophenyl)methyl]-1-methylthiourea
PubChem CID8771034
Molecular FormulaC13H20FN3S
Molecular Weight269.39 g/mol
Exact Mass269.14
IUPAC Name3-[2-(dimethylamino)ethyl]-1-[(2-fluorophenyl)methyl]-1-methylthiourea
SMILESCN(C)CCNC(=S)N(C)Cc1ccccc1F
InChIInChI=1S/C13H20FN3S/c1-16(2)9-8-15-13(18)17(3)10-11-6-4-5-7-12(11)14/h4-7H,8-10H2,1-3H3,(H,15,18)
InChIKeyNHTOBEBAEUWMCM-UHFFFAOYSA-N
XLogP1.69
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea
CID 115570910
N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 60559227
(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 60628244
3-N-[2-(dimethylamino)ethyl]-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 109053145
N-(2-amino-2-sulfanylideneethyl)-N'-[(2-fluorophenyl)methyl]-N'-methyloxamide
CID 61412898
4-carbamothioyl-N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 55729757
N-[(2-fluorophenyl)methyl]-N-methylcarbamoyl chloride
CID 79886378
1-N-[2-(dimethylamino)ethyl]-2-N-[2-(2-fluorophenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109133659
2-[2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]ethoxy]acetic acid
CID 79463147
N-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide
CID 17249262
N'-[(2-fluorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 43374430

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-1-[(2-fluorophenyl)methyl]-1-methylthiourea?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-1-[(2-fluorophenyl)methyl]-1-methylthiourea (CID 8771034) is 3-[2-(dimethylamino)ethyl]-1-[(2-fluorophenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-1-[(2-fluorophenyl)methyl]-1-methylthiourea?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-1-[(2-fluorophenyl)methyl]-1-methylthiourea is CN(C)CCNC(=S)N(C)Cc1ccccc1F.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-1-[(2-fluorophenyl)methyl]-1-methylthiourea?
The InChIKey is NHTOBEBAEUWMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3S/c1-16(2)9-8-15-13(18)17(3)10-11-6-4-5-7-12(11)14/h4-7H,8-10H2,1-3H3,(H,15,18).
What are the key properties of 3-[2-(dimethylamino)ethyl]-1-[(2-fluorophenyl)methyl]-1-methylthiourea?
3-[2-(dimethylamino)ethyl]-1-[(2-fluorophenyl)methyl]-1-methylthiourea has a molecular weight of 269.39 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-1-[(2-fluorophenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 8771034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).