1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea

C14H12FN3O4S — CID 168953674

IUPAC1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)Nc1ccc(F)cc1O
InChIInChI=1S/C14H12FN3O4S/c1-22-13-7-9(18(20)21)3-5-11(13)17-14(23)16-10-4-2-8(15)6-12(10)19/h2-7,19H,1H3,(H2,16,17,23)
InChIKeyUCKILTCTTPIOKA-UHFFFAOYSA-N
MW337.33 g/mol
LogP3.26
Rot. Bonds4

About 1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea

1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea (PubChem CID 168953674) has the molecular formula C14H12FN3O4S and a molecular weight of 337.33 g/mol. Its IUPAC name is 1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
PubChem CID168953674
Molecular FormulaC14H12FN3O4S
Molecular Weight337.33 g/mol
Exact Mass337.05
IUPAC Name1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)Nc1ccc(F)cc1O
InChIInChI=1S/C14H12FN3O4S/c1-22-13-7-9(18(20)21)3-5-11(13)17-14(23)16-10-4-2-8(15)6-12(10)19/h2-7,19H,1H3,(H2,16,17,23)
InChIKeyUCKILTCTTPIOKA-UHFFFAOYSA-N
XLogP3.26
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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

1-(5-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 168953654
1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea
CID 168953653
1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 127074411
1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 17300978
1-(4-fluoro-2-nitrophenyl)-3-(2-methoxyphenyl)thiourea
CID 19687362
N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 19653667
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
1-(2-ethyl-6-methylphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 17382753
2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2897203
5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2898800
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide
CID 54791153
2-fluoro-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2885825

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea?
The IUPAC name of 1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea (CID 168953674) is 1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea.
What is the SMILES notation for 1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea?
The canonical SMILES for 1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea is COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1ccc(F)cc1O.
What is the InChIKey of 1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea?
The InChIKey is UCKILTCTTPIOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O4S/c1-22-13-7-9(18(20)21)3-5-11(13)17-14(23)16-10-4-2-8(15)6-12(10)19/h2-7,19H,1H3,(H2,16,17,23).
What are the key properties of 1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea?
1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea has a molecular weight of 337.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea is sourced from PubChem (CID 168953674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).