1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea

C14H11BrFN3O3S — CID 17300978

IUPAC1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)Nc1ccc(Br)cc1F
InChIInChI=1S/C14H11BrFN3O3S/c1-22-13-7-9(19(20)21)3-5-12(13)18-14(23)17-11-4-2-8(15)6-10(11)16/h2-7H,1H3,(H2,17,18,23)
InChIKeyOCVFSIBZWCHGTR-UHFFFAOYSA-N
MW400.23 g/mol
LogP4.31
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea

1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea (PubChem CID 17300978) has the molecular formula C14H11BrFN3O3S and a molecular weight of 400.23 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
PubChem CID17300978
Molecular FormulaC14H11BrFN3O3S
Molecular Weight400.23 g/mol
Exact Mass398.97
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)Nc1ccc(Br)cc1F
InChIInChI=1S/C14H11BrFN3O3S/c1-22-13-7-9(19(20)21)3-5-12(13)18-14(23)17-11-4-2-8(15)6-10(11)16/h2-7H,1H3,(H2,17,18,23)
InChIKeyOCVFSIBZWCHGTR-UHFFFAOYSA-N
XLogP4.31
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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

5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2898800
1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 168953674
1-(5-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 168953654
1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea
CID 2204576
N-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822705
1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 127074411
4-bromo-N-(2-methoxy-4-nitrophenyl)benzamide
CID 5234028
2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2897203
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 1292820
2-fluoro-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2885825
1-(2-ethyl-6-methylphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 17382753
N'-(3,5-dimethylphenyl)-N-(2-methoxy-4-nitrophenyl)oxamide
CID 108513035

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea (CID 17300978) is 1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea is COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea?
The InChIKey is OCVFSIBZWCHGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3O3S/c1-22-13-7-9(19(20)21)3-5-12(13)18-14(23)17-11-4-2-8(15)6-10(11)16/h2-7H,1H3,(H2,17,18,23).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea?
1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea has a molecular weight of 400.23 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea is sourced from PubChem (CID 17300978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).