1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea

C17H18F2N2OS — CID 100677572

IUPAC1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea
SMILESCOc1ccc(CCCNC(=S)Nc2c(F)cccc2F)cc1
InChIInChI=1S/C17H18F2N2OS/c1-22-13-9-7-12(8-10-13)4-3-11-20-17(23)21-16-14(18)5-2-6-15(16)19/h2,5-10H,3-4,11H2,1H3,(H2,20,21,23)
InChIKeyRUNKLTXDUDEMCW-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.89
Rot. Bonds6

About 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea

1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea (PubChem CID 100677572) has the molecular formula C17H18F2N2OS and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea
PubChem CID100677572
Molecular FormulaC17H18F2N2OS
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea
SMILESCOc1ccc(CCCNC(=S)Nc2c(F)cccc2F)cc1
InChIInChI=1S/C17H18F2N2OS/c1-22-13-9-7-12(8-10-13)4-3-11-20-17(23)21-16-14(18)5-2-6-15(16)19/h2,5-10H,3-4,11H2,1H3,(H2,20,21,23)
InChIKeyRUNKLTXDUDEMCW-UHFFFAOYSA-N
XLogP3.89
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.89
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'}

Analyze 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea
CID 100755693
1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 100673662
2-chloro-6-fluoro-N-[3-(4-methoxyphenyl)propyl]benzamide
CID 110288651
N-(2,6-difluorophenyl)-2-[2-(4-methoxyphenyl)ethylamino]acetamide
CID 109001267
1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100677810
1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 886944
N-(2,6-difluorophenyl)-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109025996
1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea
CID 100677333
1-[3-(4-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100677856
N-(2-chloro-6-fluorophenyl)-6-(4-methoxyphenyl)hexanamide
CID 86788796
1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 127071372
1-(2,6-difluorophenyl)-3-ethylthiourea
CID 2368797

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea (CID 100677572) is 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea is COc1ccc(CCCNC(=S)Nc2c(F)cccc2F)cc1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea?
The InChIKey is RUNKLTXDUDEMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2OS/c1-22-13-9-7-12(8-10-13)4-3-11-20-17(23)21-16-14(18)5-2-6-15(16)19/h2,5-10H,3-4,11H2,1H3,(H2,20,21,23).
What are the key properties of 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea?
1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea has a molecular weight of 336.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea is sourced from PubChem (CID 100677572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).