1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea

C18H20F2N2O2S — CID 100667469

IUPAC1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea
SMILESCCOc1ccc(CNC(=S)Nc2ccc(F)c(F)c2)cc1OCC
InChIInChI=1S/C18H20F2N2O2S/c1-3-23-16-8-5-12(9-17(16)24-4-2)11-21-18(25)22-13-6-7-14(19)15(20)10-13/h5-10H,3-4,11H2,1-2H3,(H2,21,22,25)
InChIKeyYMTYYIKBDNUVMU-UHFFFAOYSA-N
MW366.43 g/mol
LogP4.25
Rot. Bonds7

About 1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea

1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea (PubChem CID 100667469) has the molecular formula C18H20F2N2O2S and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea
PubChem CID100667469
Molecular FormulaC18H20F2N2O2S
Molecular Weight366.43 g/mol
Exact Mass366.12
IUPAC Name1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea
SMILESCCOc1ccc(CNC(=S)Nc2ccc(F)c(F)c2)cc1OCC
InChIInChI=1S/C18H20F2N2O2S/c1-3-23-16-8-5-12(9-17(16)24-4-2)11-21-18(25)22-13-6-7-14(19)15(20)10-13/h5-10H,3-4,11H2,1-2H3,(H2,21,22,25)
InChIKeyYMTYYIKBDNUVMU-UHFFFAOYSA-N
XLogP4.25
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.25
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-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea
CID 100748089
1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100667421
1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea
CID 100667233
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
CID 100747920
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 28615179
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100747955
N-(3,4-difluorophenyl)-3,4-diethoxybenzamide
CID 3371741
4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100748271
1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea
CID 115570835
1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8660360
1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea
CID 17267900
1-[(3,4-diethoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100667736

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea?
The IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea (CID 100667469) is 1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea?
The canonical SMILES for 1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea is CCOc1ccc(CNC(=S)Nc2ccc(F)c(F)c2)cc1OCC.
What is the InChIKey of 1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea?
The InChIKey is YMTYYIKBDNUVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O2S/c1-3-23-16-8-5-12(9-17(16)24-4-2)11-21-18(25)22-13-6-7-14(19)15(20)10-13/h5-10H,3-4,11H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea?
1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea has a molecular weight of 366.43 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea is sourced from PubChem (CID 100667469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).