1-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea

C13H9ClFIN2S — CID 53489361

IUPAC1-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(I)cc2)c(Cl)c1
InChIInChI=1S/C13H9ClFIN2S/c14-11-7-8(15)1-6-12(11)18-13(19)17-10-4-2-9(16)3-5-10/h1-7H,(H2,17,18,19)
InChIKeyIJNIDIZRLCVKNM-UHFFFAOYSA-N
MW406.65 g/mol
LogP4.89
Rot. Bonds2

About 1-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea

1-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea (PubChem CID 53489361) has the molecular formula C13H9ClFIN2S and a molecular weight of 406.65 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea
PubChem CID53489361
Molecular FormulaC13H9ClFIN2S
Molecular Weight406.65 g/mol
Exact Mass405.92
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(I)cc2)c(Cl)c1
InChIInChI=1S/C13H9ClFIN2S/c14-11-7-8(15)1-6-12(11)18-13(19)17-10-4-2-9(16)3-5-10/h1-7H,(H2,17,18,19)
InChIKeyIJNIDIZRLCVKNM-UHFFFAOYSA-N
XLogP4.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.65
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489241
1-(5-fluoro-2-methylphenyl)-3-(4-iodophenyl)thiourea
CID 53489169
1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)thiourea
CID 53489351
1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea
CID 53365121
(2-chloro-4-fluorophenyl)thiourea
CID 28888219
1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 53489311
1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethylphenyl)thiourea
CID 53489310
1-(2-chloro-5-fluorophenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488911
1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679918
1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17380627
1-(2-chloro-5-fluorophenyl)-3-(4-fluoro-3-methylphenyl)thiourea
CID 53365051
1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea
CID 683119

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea (CID 53489361) is 1-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea is Fc1ccc(NC(=S)Nc2ccc(I)cc2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea?
The InChIKey is IJNIDIZRLCVKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFIN2S/c14-11-7-8(15)1-6-12(11)18-13(19)17-10-4-2-9(16)3-5-10/h1-7H,(H2,17,18,19).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea?
1-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea has a molecular weight of 406.65 g/mol, XLogP of 4.89, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-3-(4-iodophenyl)thiourea is sourced from PubChem (CID 53489361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).