1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,5-difluorophenyl)thiourea

C14H10ClF3N2S — CID 3773378

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,5-difluorophenyl)thiourea
SMILESFc1ccc(F)c(NC(=S)NCc2ccc(Cl)cc2F)c1
InChIInChI=1S/C14H10ClF3N2S/c15-9-2-1-8(12(18)5-9)7-19-14(21)20-13-6-10(16)3-4-11(13)17/h1-6H,7H2,(H2,19,20,21)
InChIKeyXTTRGSAVSDJBTE-UHFFFAOYSA-N
MW330.76 g/mol
LogP4.24
Rot. Bonds3

About 1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,5-difluorophenyl)thiourea

1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,5-difluorophenyl)thiourea (PubChem CID 3773378) has the molecular formula C14H10ClF3N2S and a molecular weight of 330.76 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,5-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,5-difluorophenyl)thiourea
PubChem CID3773378
Molecular FormulaC14H10ClF3N2S
Molecular Weight330.76 g/mol
Exact Mass330.02
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,5-difluorophenyl)thiourea
SMILESFc1ccc(F)c(NC(=S)NCc2ccc(Cl)cc2F)c1
InChIInChI=1S/C14H10ClF3N2S/c15-9-2-1-8(12(18)5-9)7-19-14(21)20-13-6-10(16)3-4-11(13)17/h1-6H,7H2,(H2,19,20,21)
InChIKeyXTTRGSAVSDJBTE-UHFFFAOYSA-N
XLogP4.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.76
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
N-(4-Chlorobenzyl)-N'-phenylurea
CID 4150009
1-Benzyl-3-phenyl-2-thiourea
CID 668300
1-(3-Chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 977015
N-benzyl-N'-[3-(trifluoromethyl)phenyl]thiourea
CID 823179
1-(3-Chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 899244
N-(2,6-dichlorophenyl)-N'-phenethylthiourea
CID 2826665
N,N'-bis(3-chloro-4-fluorophenyl)thiourea
CID 841795
1-(4-Chlorophenyl)-3-(2-phenylethyl)thiourea
CID 878760
1-(3-Chlorophenyl)-3-(4-fluorophenyl)thiourea
CID 915195
1-(3-Chloro-2-methylphenyl)-3-propylthiourea
CID 2171168
1-(3-Chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4153420

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,5-difluorophenyl)thiourea?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,5-difluorophenyl)thiourea (CID 3773378) is 1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,5-difluorophenyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,5-difluorophenyl)thiourea?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,5-difluorophenyl)thiourea is Fc1ccc(F)c(NC(=S)NCc2ccc(Cl)cc2F)c1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,5-difluorophenyl)thiourea?
The InChIKey is XTTRGSAVSDJBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2S/c15-9-2-1-8(12(18)5-9)7-19-14(21)20-13-6-10(16)3-4-11(13)17/h1-6H,7H2,(H2,19,20,21).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,5-difluorophenyl)thiourea?
1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,5-difluorophenyl)thiourea has a molecular weight of 330.76 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,5-difluorophenyl)thiourea is sourced from PubChem (CID 3773378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).