1-[1-(2-bromophenyl)ethenylamino]-3-(2,4-difluorophenyl)thiourea

C15H12BrF2N3S — CID 2431640

IUPAC1-[1-(2-bromophenyl)ethenylamino]-3-(2,4-difluorophenyl)thiourea
SMILESC=C(NNC(=S)Nc1ccc(F)cc1F)c1ccccc1Br
InChIInChI=1S/C15H12BrF2N3S/c1-9(11-4-2-3-5-12(11)16)20-21-15(22)19-14-7-6-10(17)8-13(14)18/h2-8,20H,1H2,(H2,19,21,22)
InChIKeyACXFJURZVROQGZ-UHFFFAOYSA-N
MW384.25 g/mol
LogP4.19
Rot. Bonds4

About 1-[1-(2-bromophenyl)ethenylamino]-3-(2,4-difluorophenyl)thiourea

1-[1-(2-bromophenyl)ethenylamino]-3-(2,4-difluorophenyl)thiourea (PubChem CID 2431640) has the molecular formula C15H12BrF2N3S and a molecular weight of 384.25 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)ethenylamino]-3-(2,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)ethenylamino]-3-(2,4-difluorophenyl)thiourea
PubChem CID2431640
Molecular FormulaC15H12BrF2N3S
Molecular Weight384.25 g/mol
Exact Mass382.99
IUPAC Name1-[1-(2-bromophenyl)ethenylamino]-3-(2,4-difluorophenyl)thiourea
SMILESC=C(NNC(=S)Nc1ccc(F)cc1F)c1ccccc1Br
InChIInChI=1S/C15H12BrF2N3S/c1-9(11-4-2-3-5-12(11)16)20-21-15(22)19-14-7-6-10(17)8-13(14)18/h2-8,20H,1H2,(H2,19,21,22)
InChIKeyACXFJURZVROQGZ-UHFFFAOYSA-N
XLogP4.19
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)ethenylamino]-3-(2,4-difluorophenyl)thiourea?
The IUPAC name of 1-[1-(2-bromophenyl)ethenylamino]-3-(2,4-difluorophenyl)thiourea (CID 2431640) is 1-[1-(2-bromophenyl)ethenylamino]-3-(2,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-[1-(2-bromophenyl)ethenylamino]-3-(2,4-difluorophenyl)thiourea?
The canonical SMILES for 1-[1-(2-bromophenyl)ethenylamino]-3-(2,4-difluorophenyl)thiourea is C=C(NNC(=S)Nc1ccc(F)cc1F)c1ccccc1Br.
What is the InChIKey of 1-[1-(2-bromophenyl)ethenylamino]-3-(2,4-difluorophenyl)thiourea?
The InChIKey is ACXFJURZVROQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2N3S/c1-9(11-4-2-3-5-12(11)16)20-21-15(22)19-14-7-6-10(17)8-13(14)18/h2-8,20H,1H2,(H2,19,21,22).
What are the key properties of 1-[1-(2-bromophenyl)ethenylamino]-3-(2,4-difluorophenyl)thiourea?
1-[1-(2-bromophenyl)ethenylamino]-3-(2,4-difluorophenyl)thiourea has a molecular weight of 384.25 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)ethenylamino]-3-(2,4-difluorophenyl)thiourea is sourced from PubChem (CID 2431640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).