1-(2-bromo-4,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea

C17H17BrF2N2O2S — CID 19679760

IUPAC1-(2-bromo-4,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2c(F)cc(F)cc2Br)cc1OC
InChIInChI=1S/C17H17BrF2N2O2S/c1-23-14-4-3-10(7-15(14)24-2)5-6-21-17(25)22-16-12(18)8-11(19)9-13(16)20/h3-4,7-9H,5-6H2,1-2H3,(H2,21,22,25)
InChIKeyYBELCOQPSWAYEZ-UHFFFAOYSA-N
MW431.30 g/mol
LogP4.27
Rot. Bonds6

About 1-(2-bromo-4,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea

1-(2-bromo-4,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea (PubChem CID 19679760) has the molecular formula C17H17BrF2N2O2S and a molecular weight of 431.30 g/mol. Its IUPAC name is 1-(2-bromo-4,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2-bromo-4,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
PubChem CID19679760
Molecular FormulaC17H17BrF2N2O2S
Molecular Weight431.30 g/mol
Exact Mass430.02
IUPAC Name1-(2-bromo-4,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2c(F)cc(F)cc2Br)cc1OC
InChIInChI=1S/C17H17BrF2N2O2S/c1-23-14-4-3-10(7-15(14)24-2)5-6-21-17(25)22-16-12(18)8-11(19)9-13(16)20/h3-4,7-9H,5-6H2,1-2H3,(H2,21,22,25)
InChIKeyYBELCOQPSWAYEZ-UHFFFAOYSA-N
XLogP4.27
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
N-(2-bromo-4,6-difluorophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide
CID 78833894
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 8683712
1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100703541
1-(2,4-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 883790
1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111215047
N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 5039056
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 11222686
N'-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide
CID 108949762
1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,5-dimethylphenyl)thiourea
CID 8600105
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea (CID 19679760) is 1-(2-bromo-4,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2-bromo-4,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(2-bromo-4,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea is COc1ccc(CCNC(=S)Nc2c(F)cc(F)cc2Br)cc1OC.
What is the InChIKey of 1-(2-bromo-4,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
The InChIKey is YBELCOQPSWAYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2N2O2S/c1-23-14-4-3-10(7-15(14)24-2)5-6-21-17(25)22-16-12(18)8-11(19)9-13(16)20/h3-4,7-9H,5-6H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-(2-bromo-4,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
1-(2-bromo-4,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea has a molecular weight of 431.30 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 19679760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).