1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea

C15H13BrFN3S — CID 1209467

IUPAC1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea
SMILESFc1ccc(C=NNC(=S)NCc2ccccc2)cc1Br
InChIInChI=1S/C15H13BrFN3S/c16-13-8-12(6-7-14(13)17)10-19-20-15(21)18-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H2,18,20,21)
InChIKeyPCDRBDFQYMXGJW-UHFFFAOYSA-N
MW366.26 g/mol
LogP3.59
Rot. Bonds4

About 1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea

1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea (PubChem CID 1209467) has the molecular formula C15H13BrFN3S and a molecular weight of 366.26 g/mol. Its IUPAC name is 1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea
PubChem CID1209467
Molecular FormulaC15H13BrFN3S
Molecular Weight366.26 g/mol
Exact Mass365.00
IUPAC Name1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea
SMILESFc1ccc(C=NNC(=S)NCc2ccccc2)cc1Br
InChIInChI=1S/C15H13BrFN3S/c16-13-8-12(6-7-14(13)17)10-19-20-15(21)18-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H2,18,20,21)
InChIKeyPCDRBDFQYMXGJW-UHFFFAOYSA-N
XLogP3.59
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.59
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-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea
CID 2402408
1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
CID 6310249
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]benzamide
CID 6298230
1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 110338066
1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 1348293
N,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide
CID 4625442
1-benzyl-3-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea
CID 5410280
1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 4593913
1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea
CID 3295851
1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea
CID 5415725
1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8979552

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea (CID 1209467) is 1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea is Fc1ccc(C=NNC(=S)NCc2ccccc2)cc1Br.
What is the InChIKey of 1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea?
The InChIKey is PCDRBDFQYMXGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN3S/c16-13-8-12(6-7-14(13)17)10-19-20-15(21)18-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H2,18,20,21).
What are the key properties of 1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea?
1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea has a molecular weight of 366.26 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 1209467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).