1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]thiourea

C14H21FN2OS — CID 115571209

IUPAC1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]thiourea
SMILESCCOCCCNC(=S)NCCc1ccccc1F
InChIInChI=1S/C14H21FN2OS/c1-2-18-11-5-9-16-14(19)17-10-8-12-6-3-4-7-13(12)15/h3-4,6-7H,2,5,8-11H2,1H3,(H2,16,17,19)
InChIKeyQTBVDXLGELSQGY-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.26
Rot. Bonds8

About 1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]thiourea

1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]thiourea (PubChem CID 115571209) has the molecular formula C14H21FN2OS and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]thiourea
PubChem CID115571209
Molecular FormulaC14H21FN2OS
Molecular Weight284.40 g/mol
Exact Mass284.14
IUPAC Name1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]thiourea
SMILESCCOCCCNC(=S)NCCc1ccccc1F
InChIInChI=1S/C14H21FN2OS/c1-2-18-11-5-9-16-14(19)17-10-8-12-6-3-4-7-13(12)15/h3-4,6-7H,2,5,8-11H2,1H3,(H2,16,17,19)
InChIKeyQTBVDXLGELSQGY-UHFFFAOYSA-N
XLogP2.26
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.26
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-methyl-N'-phenethylthiourea
CID 2725299
N4-Phenethylmorpholine-4-carbothioamide
CID 2725328
N-[2-(4-fluorophenyl)ethyl]-N'-(3-methoxypropyl)thiourea
CID 2171093
5-Benzyl-1-(3-ethoxypropyl)-1,3,5-triazinane-2-thione
CID 1861041
5-Benzyl-1-(3-methoxypropyl)-1,3,5-triazinane-2-thione
CID 1865887
1-[2-(Morpholin-4-yl)ethyl]-3-(2-phenylethyl)thiourea
CID 800645
1-(3-Ethoxypropyl)-3-(2-phenylethyl)thiourea
CID 2171134
N-methyl-N'-(3-phenylpropyl)thiourea
CID 2239914
1-Benzyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea
CID 5016720
1-(2-Hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
1,1-Dibenzyl-3-(3-methoxypropyl)thiourea
CID 3639010
1-Ethyl-3-(4-fluorobenzyl)thiourea
CID 805513

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]thiourea (CID 115571209) is 1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]thiourea is CCOCCCNC(=S)NCCc1ccccc1F.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]thiourea?
The InChIKey is QTBVDXLGELSQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2OS/c1-2-18-11-5-9-16-14(19)17-10-8-12-6-3-4-7-13(12)15/h3-4,6-7H,2,5,8-11H2,1H3,(H2,16,17,19).
What are the key properties of 1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]thiourea?
1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]thiourea has a molecular weight of 284.40 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 115571209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).