1-(4-bromo-2,6-difluorophenyl)-3-(3-chlorophenyl)thiourea

C13H8BrClF2N2S — CID 2804196

IUPAC1-(4-bromo-2,6-difluorophenyl)-3-(3-chlorophenyl)thiourea
SMILESFc1cc(Br)cc(F)c1NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C13H8BrClF2N2S/c14-7-4-10(16)12(11(17)5-7)19-13(20)18-9-3-1-2-8(15)6-9/h1-6H,(H2,18,19,20)
InChIKeyNNSVZFGNAYGEKM-UHFFFAOYSA-N
MW377.64 g/mol
LogP5.19
Rot. Bonds2

About 1-(4-bromo-2,6-difluorophenyl)-3-(3-chlorophenyl)thiourea

1-(4-bromo-2,6-difluorophenyl)-3-(3-chlorophenyl)thiourea (PubChem CID 2804196) has the molecular formula C13H8BrClF2N2S and a molecular weight of 377.64 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2,6-difluorophenyl)-3-(3-chlorophenyl)thiourea
PubChem CID2804196
Molecular FormulaC13H8BrClF2N2S
Molecular Weight377.64 g/mol
Exact Mass375.92
IUPAC Name1-(4-bromo-2,6-difluorophenyl)-3-(3-chlorophenyl)thiourea
SMILESFc1cc(Br)cc(F)c1NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C13H8BrClF2N2S/c14-7-4-10(16)12(11(17)5-7)19-13(20)18-9-3-1-2-8(15)6-9/h1-6H,(H2,18,19,20)
InChIKeyNNSVZFGNAYGEKM-UHFFFAOYSA-N
XLogP5.19
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.64
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-3-(3-chlorophenyl)thiourea (CID 2804196) is 1-(4-bromo-2,6-difluorophenyl)-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2,6-difluorophenyl)-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-(4-bromo-2,6-difluorophenyl)-3-(3-chlorophenyl)thiourea is Fc1cc(Br)cc(F)c1NC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(4-bromo-2,6-difluorophenyl)-3-(3-chlorophenyl)thiourea?
The InChIKey is NNSVZFGNAYGEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClF2N2S/c14-7-4-10(16)12(11(17)5-7)19-13(20)18-9-3-1-2-8(15)6-9/h1-6H,(H2,18,19,20).
What are the key properties of 1-(4-bromo-2,6-difluorophenyl)-3-(3-chlorophenyl)thiourea?
1-(4-bromo-2,6-difluorophenyl)-3-(3-chlorophenyl)thiourea has a molecular weight of 377.64 g/mol, XLogP of 5.19, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-difluorophenyl)-3-(3-chlorophenyl)thiourea is sourced from PubChem (CID 2804196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).