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

C13H19FN2OS — CID 113219018

IUPAC1-[2-(3-fluorophenyl)ethyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCCc1cccc(F)c1
InChIInChI=1S/C13H19FN2OS/c1-17-9-3-7-15-13(18)16-8-6-11-4-2-5-12(14)10-11/h2,4-5,10H,3,6-9H2,1H3,(H2,15,16,18)
InChIKeyINNNRUDZODHSCR-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.87
Rot. Bonds7

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

1-[2-(3-fluorophenyl)ethyl]-3-(3-methoxypropyl)thiourea (PubChem CID 113219018) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-3-(3-methoxypropyl)thiourea
PubChem CID113219018
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCCc1cccc(F)c1
InChIInChI=1S/C13H19FN2OS/c1-17-9-3-7-15-13(18)16-8-6-11-4-2-5-12(14)10-11/h2,4-5,10H,3,6-9H2,1H3,(H2,15,16,18)
InChIKeyINNNRUDZODHSCR-UHFFFAOYSA-N
XLogP1.87
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.87
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
(2-Phenylethyl)thiourea
CID 735845
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-(3-Ethoxypropyl)-3-(2-phenylethyl)thiourea
CID 2171134
2,2-dimethyl-N-{[(2-phenylethyl)amino]carbonothioyl}propanamide
CID 2294260
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-(3-methoxypropyl)thiourea (CID 113219018) is 1-[2-(3-fluorophenyl)ethyl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)NCCc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-3-(3-methoxypropyl)thiourea?
The InChIKey is INNNRUDZODHSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-17-9-3-7-15-13(18)16-8-6-11-4-2-5-12(14)10-11/h2,4-5,10H,3,6-9H2,1H3,(H2,15,16,18).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-3-(3-methoxypropyl)thiourea?
1-[2-(3-fluorophenyl)ethyl]-3-(3-methoxypropyl)thiourea has a molecular weight of 270.37 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 113219018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).