3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)thiourea

C14H21FN2O2S — CID 44757376

IUPAC3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)thiourea
SMILESCOCCN(CCOC)C(=S)NCc1ccc(F)cc1
InChIInChI=1S/C14H21FN2O2S/c1-18-9-7-17(8-10-19-2)14(20)16-11-12-3-5-13(15)6-4-12/h3-6H,7-11H2,1-2H3,(H,16,20)
InChIKeyKXAVHRAGXYGMLV-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.79
Rot. Bonds8

About 3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)thiourea

3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)thiourea (PubChem CID 44757376) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)thiourea
PubChem CID44757376
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)thiourea
SMILESCOCCN(CCOC)C(=S)NCc1ccc(F)cc1
InChIInChI=1S/C14H21FN2O2S/c1-18-9-7-17(8-10-19-2)14(20)16-11-12-3-5-13(15)6-4-12/h3-6H,7-11H2,1-2H3,(H,16,20)
InChIKeyKXAVHRAGXYGMLV-UHFFFAOYSA-N
XLogP1.79
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N4-Phenethylmorpholine-4-carbothioamide
CID 2725328
N-benzyl-N'-(2-hydroxyethyl)thiourea
CID 2731003
N-[2-(4-fluorophenyl)ethyl]-N'-(3-methoxypropyl)thiourea
CID 2171093
ethyl N-{[benzyl(2-fluorobenzyl)amino]carbonothioyl}glycinate
CID 4185011
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
N,N-dibenzyl-N'-(3-morpholin-4-ylpropyl)thiourea
CID 4623334
N'-benzyl-N,N-diisopropylthiourea
CID 890977
N-(1-phenylethyl)-4-morpholinecarbothioamide
CID 3516950
N-(4-methylbenzyl)-4-morpholinecarbothioamide
CID 971550
1-Benzyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea
CID 5016720
1,1-Dibenzyl-3-(3-methoxypropyl)thiourea
CID 3639010

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)thiourea?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)thiourea (CID 44757376) is 3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)thiourea.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)thiourea?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)thiourea is COCCN(CCOC)C(=S)NCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)thiourea?
The InChIKey is KXAVHRAGXYGMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-18-9-7-17(8-10-19-2)14(20)16-11-12-3-5-13(15)6-4-12/h3-6H,7-11H2,1-2H3,(H,16,20).
What are the key properties of 3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)thiourea?
3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)thiourea has a molecular weight of 300.40 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)thiourea is sourced from PubChem (CID 44757376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).