1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea

C13H17F3N2OS — CID 115575039

IUPAC1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCOCCCNC(=S)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2OS/c1-19-8-2-7-17-12(20)18-9-10-3-5-11(6-4-10)13(14,15)16/h3-6H,2,7-9H2,1H3,(H2,17,18,20)
InChIKeyVGRIGQORACKTLE-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.71
Rot. Bonds6

About 1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea

1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 115575039) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID115575039
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCOCCCNC(=S)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2OS/c1-19-8-2-7-17-12(20)18-9-10-3-5-11(6-4-10)13(14,15)16/h3-6H,2,7-9H2,1H3,(H2,17,18,20)
InChIKeyVGRIGQORACKTLE-UHFFFAOYSA-N
XLogP2.71
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
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-benzyl-3-(3-methoxypropyl)thiourea
CID 19649292
1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973640
1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 115575037
3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 110480479
1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea
CID 103723905
1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17312695
1-(3-methoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110973933
methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
CID 23642037
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299
1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 103618329
1-(4-methoxy-2-methylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3862295
methyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate
CID 9053745

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea (CID 115575039) is 1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea is COCCCNC(=S)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is VGRIGQORACKTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-19-8-2-7-17-12(20)18-9-10-3-5-11(6-4-10)13(14,15)16/h3-6H,2,7-9H2,1H3,(H2,17,18,20).
What are the key properties of 1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 306.35 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 115575039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).