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

C15H13BrFN3OS — CID 9256332

IUPAC1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N/N=C\c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C15H13BrFN3OS/c1-21-12-4-2-3-11(8-12)19-15(22)20-18-9-10-5-6-14(17)13(16)7-10/h2-9H,1H3,(H2,19,20,22)/b18-9-
InChIKeyQFQPSFFSYABDKQ-NVMNQCDNSA-N
MW382.26 g/mol
LogP3.92
Rot. Bonds4

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

1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea (PubChem CID 9256332) has the molecular formula C15H13BrFN3OS and a molecular weight of 382.26 g/mol. Its IUPAC name is 1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
PubChem CID9256332
Molecular FormulaC15H13BrFN3OS
Molecular Weight382.26 g/mol
Exact Mass380.99
IUPAC Name1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N/N=C\c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C15H13BrFN3OS/c1-21-12-4-2-3-11(8-12)19-15(22)20-18-9-10-5-6-14(17)13(16)7-10/h2-9H,1H3,(H2,19,20,22)/b18-9-
InChIKeyQFQPSFFSYABDKQ-NVMNQCDNSA-N
XLogP3.92
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256691
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7966012
1-[(Z)-(3-chlorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7965995
1-(3-methoxyphenyl)-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea
CID 7966039
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031
1-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256401
1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea
CID 6024444
1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea
CID 9256249
1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 75087460
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135763557
1-(2-fluorophenyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
CID 7933641
1-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256473

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea (CID 9256332) is 1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)N/N=C\c2ccc(F)c(Br)c2)c1.
What is the InChIKey of 1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea?
The InChIKey is QFQPSFFSYABDKQ-NVMNQCDNSA-N. The full InChI is InChI=1S/C15H13BrFN3OS/c1-21-12-4-2-3-11(8-12)19-15(22)20-18-9-10-5-6-14(17)13(16)7-10/h2-9H,1H3,(H2,19,20,22)/b18-9-.
What are the key properties of 1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea?
1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea has a molecular weight of 382.26 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 9256332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).