1-(2,3-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea

C14H11Cl2FN2OS — CID 53364769

IUPAC1-(2,3-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1F
InChIInChI=1S/C14H11Cl2FN2OS/c1-20-12-6-5-8(7-10(12)17)18-14(21)19-11-4-2-3-9(15)13(11)16/h2-7H,1H3,(H2,18,19,21)
InChIKeyBEBVKQVOZZZQKU-UHFFFAOYSA-N
MW345.23 g/mol
LogP4.95
Rot. Bonds3

About 1-(2,3-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea

1-(2,3-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea (PubChem CID 53364769) has the molecular formula C14H11Cl2FN2OS and a molecular weight of 345.23 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea
PubChem CID53364769
Molecular FormulaC14H11Cl2FN2OS
Molecular Weight345.23 g/mol
Exact Mass344.00
IUPAC Name1-(2,3-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1F
InChIInChI=1S/C14H11Cl2FN2OS/c1-20-12-6-5-8(7-10(12)17)18-14(21)19-11-4-2-3-9(15)13(11)16/h2-7H,1H3,(H2,18,19,21)
InChIKeyBEBVKQVOZZZQKU-UHFFFAOYSA-N
XLogP4.95
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dichlorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 971408
1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 53488470
1-(3-ethylphenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 53364726
1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)thiourea
CID 4841872
1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 972689
1-(2,3-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17381854
1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 53488642
1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea
CID 53488476
1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)thiourea
CID 19677525
3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
CID 1335778
1-(3-chlorophenyl)-3-(2-methoxyphenyl)thiourea
CID 976876
1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 19677523

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea (CID 53364769) is 1-(2,3-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1F.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea?
The InChIKey is BEBVKQVOZZZQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN2OS/c1-20-12-6-5-8(7-10(12)17)18-14(21)19-11-4-2-3-9(15)13(11)16/h2-7H,1H3,(H2,18,19,21).
What are the key properties of 1-(2,3-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea?
1-(2,3-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea has a molecular weight of 345.23 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea is sourced from PubChem (CID 53364769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).