1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea

C18H20F2N2O2S — CID 100703541

IUPAC1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
SMILESCOc1ccc(CCCNC(=S)Nc2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C18H20F2N2O2S/c1-23-16-8-5-12(10-17(16)24-2)4-3-9-21-18(25)22-13-6-7-14(19)15(20)11-13/h5-8,10-11H,3-4,9H2,1-2H3,(H2,21,22,25)
InChIKeyKUEVPCXWGZSVBK-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.90
Rot. Bonds7

About 1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea

1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea (PubChem CID 100703541) has the molecular formula C18H20F2N2O2S and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
PubChem CID100703541
Molecular FormulaC18H20F2N2O2S
Molecular Weight366.43 g/mol
Exact Mass366.12
IUPAC Name1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
SMILESCOc1ccc(CCCNC(=S)Nc2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C18H20F2N2O2S/c1-23-16-8-5-12(10-17(16)24-2)4-3-9-21-18(25)22-13-6-7-14(19)15(20)11-13/h5-8,10-11H,3-4,9H2,1-2H3,(H2,21,22,25)
InChIKeyKUEVPCXWGZSVBK-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea
CID 100703961
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
CID 2725123
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
CID 48553603
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100703468
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 2207233
1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757098
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100703277
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697573
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea (CID 100703541) is 1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea is COc1ccc(CCCNC(=S)Nc2ccc(F)c(F)c2)cc1OC.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea?
The InChIKey is KUEVPCXWGZSVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O2S/c1-23-16-8-5-12(10-17(16)24-2)4-3-9-21-18(25)22-13-6-7-14(19)15(20)11-13/h5-8,10-11H,3-4,9H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea?
1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea has a molecular weight of 366.43 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea is sourced from PubChem (CID 100703541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).