1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea

C13H16ClF3N2OS — CID 115570504

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H16ClF3N2OS/c1-2-20-7-3-6-18-12(21)19-11-5-4-9(14)8-10(11)13(15,16)17/h4-5,8H,2-3,6-7H2,1H3,(H2,18,19,21)
InChIKeyQJTXHFMOTWVVPO-UHFFFAOYSA-N
MW340.80 g/mol
LogP4.07
Rot. Bonds6

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea (PubChem CID 115570504) has the molecular formula C13H16ClF3N2OS and a molecular weight of 340.80 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea
PubChem CID115570504
Molecular FormulaC13H16ClF3N2OS
Molecular Weight340.80 g/mol
Exact Mass340.06
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H16ClF3N2OS/c1-2-20-7-3-6-18-12(21)19-11-5-4-9(14)8-10(11)13(15,16)17/h4-5,8H,2-3,6-7H2,1H3,(H2,18,19,21)
InChIKeyQJTXHFMOTWVVPO-UHFFFAOYSA-N
XLogP4.07
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 54.07
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

N'-[4-chloro-2-(trifluoromethyl)phenyl]-N-(3-ethoxypropyl)oxamide
CID 108505353
1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea
CID 115570464
tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate
CID 84551483
1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea
CID 113231125
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea
CID 19676134
1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 113218424
1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea
CID 108990788
1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea
CID 115579453
1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 116509706
1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687567
1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115687528

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea (CID 115570504) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea?
The InChIKey is QJTXHFMOTWVVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2OS/c1-2-20-7-3-6-18-12(21)19-11-5-4-9(14)8-10(11)13(15,16)17/h4-5,8H,2-3,6-7H2,1H3,(H2,18,19,21).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 340.80 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 115570504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).