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

C15H12BrF2N3S — CID 6055009

IUPAC1-[(Z)-1-(2-bromophenyl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea
SMILESC/C(=N/NC(=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/h2-8H,1H3,(H2,19,21,22)/b20-9-
InChIKeyXHIKRVVSHJOBJZ-UKWGHVSLSA-N
MW384.25 g/mol
LogP4.44
Rot. Bonds3

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

1-[(Z)-1-(2-bromophenyl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea (PubChem CID 6055009) has the molecular formula C15H12BrF2N3S and a molecular weight of 384.25 g/mol. Its IUPAC name is 1-[(Z)-1-(2-bromophenyl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(2-bromophenyl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea
PubChem CID6055009
Molecular FormulaC15H12BrF2N3S
Molecular Weight384.25 g/mol
Exact Mass382.99
IUPAC Name1-[(Z)-1-(2-bromophenyl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea
SMILESC/C(=N/NC(=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/h2-8H,1H3,(H2,19,21,22)/b20-9-
InChIKeyXHIKRVVSHJOBJZ-UKWGHVSLSA-N
XLogP4.44
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluorophenyl)-3-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]thiourea
CID 17337971
5-bromo-N-[3-[(Z)-N-[(2,4-difluorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
CID 28693402
1-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992
1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea
CID 53364985
1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea
CID 683119
1-(2-bromophenyl)-3-(2,4-difluorophenyl)urea
CID 27138045
1-[(Z)-1-(3-aminophenyl)ethylideneamino]-3-(2-fluorophenyl)thiourea
CID 7933653
[2-[(E)-N-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-bromobenzoate
CID 19658755
1-N,2-N-bis(2,4-difluorophenyl)benzene-1,2-dicarboxamide
CID 4062467
1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 92512962
2-(2-bromophenyl)-N-(2,4-difluorophenyl)acetamide
CID 113098832
2-bromo-N-(2-carbamothioyl-4-fluorophenyl)benzamide
CID 82015339

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(2-bromophenyl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea?
The IUPAC name of 1-[(Z)-1-(2-bromophenyl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea (CID 6055009) is 1-[(Z)-1-(2-bromophenyl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-[(Z)-1-(2-bromophenyl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea?
The canonical SMILES for 1-[(Z)-1-(2-bromophenyl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea is C/C(=N/NC(=S)Nc1ccc(F)cc1F)c1ccccc1Br.
What is the InChIKey of 1-[(Z)-1-(2-bromophenyl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea?
The InChIKey is XHIKRVVSHJOBJZ-UKWGHVSLSA-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/h2-8H,1H3,(H2,19,21,22)/b20-9-.
What are the key properties of 1-[(Z)-1-(2-bromophenyl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea?
1-[(Z)-1-(2-bromophenyl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea has a molecular weight of 384.25 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(2-bromophenyl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea is sourced from PubChem (CID 6055009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).