1-[(E)-(2-bromophenyl)methylideneamino]-3-(2-fluorophenyl)thiourea

C14H11BrFN3S — CID 6901875

IUPAC1-[(E)-(2-bromophenyl)methylideneamino]-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)N/N=C/c1ccccc1Br
InChIInChI=1S/C14H11BrFN3S/c15-11-6-2-1-5-10(11)9-17-19-14(20)18-13-8-4-3-7-12(13)16/h1-9H,(H2,18,19,20)/b17-9+
InChIKeyITXAOUGARQFJLP-RQZCQDPDSA-N
MW352.23 g/mol
LogP3.91
Rot. Bonds3

About 1-[(E)-(2-bromophenyl)methylideneamino]-3-(2-fluorophenyl)thiourea

1-[(E)-(2-bromophenyl)methylideneamino]-3-(2-fluorophenyl)thiourea (PubChem CID 6901875) has the molecular formula C14H11BrFN3S and a molecular weight of 352.23 g/mol. Its IUPAC name is 1-[(E)-(2-bromophenyl)methylideneamino]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2-bromophenyl)methylideneamino]-3-(2-fluorophenyl)thiourea
PubChem CID6901875
Molecular FormulaC14H11BrFN3S
Molecular Weight352.23 g/mol
Exact Mass350.98
IUPAC Name1-[(E)-(2-bromophenyl)methylideneamino]-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)N/N=C/c1ccccc1Br
InChIInChI=1S/C14H11BrFN3S/c15-11-6-2-1-5-10(11)9-17-19-14(20)18-13-8-4-3-7-12(13)16/h1-9H,(H2,18,19,20)/b17-9+
InChIKeyITXAOUGARQFJLP-RQZCQDPDSA-N
XLogP3.91
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-bromophenyl)methylideneamino]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[(E)-(2-bromophenyl)methylideneamino]-3-(2-fluorophenyl)thiourea (CID 6901875) is 1-[(E)-(2-bromophenyl)methylideneamino]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(E)-(2-bromophenyl)methylideneamino]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[(E)-(2-bromophenyl)methylideneamino]-3-(2-fluorophenyl)thiourea is Fc1ccccc1NC(=S)N/N=C/c1ccccc1Br.
What is the InChIKey of 1-[(E)-(2-bromophenyl)methylideneamino]-3-(2-fluorophenyl)thiourea?
The InChIKey is ITXAOUGARQFJLP-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H11BrFN3S/c15-11-6-2-1-5-10(11)9-17-19-14(20)18-13-8-4-3-7-12(13)16/h1-9H,(H2,18,19,20)/b17-9+.
What are the key properties of 1-[(E)-(2-bromophenyl)methylideneamino]-3-(2-fluorophenyl)thiourea?
1-[(E)-(2-bromophenyl)methylideneamino]-3-(2-fluorophenyl)thiourea has a molecular weight of 352.23 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-bromophenyl)methylideneamino]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 6901875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).