1-(2-fluorophenyl)-3-(3-nitroanilino)thiourea

C13H11FN4O2S — CID 8669445

IUPAC1-(2-fluorophenyl)-3-(3-nitroanilino)thiourea
SMILESO=[N+]([O-])c1cccc(NNC(=S)Nc2ccccc2F)c1
InChIInChI=1S/C13H11FN4O2S/c14-11-6-1-2-7-12(11)15-13(21)17-16-9-4-3-5-10(8-9)18(19)20/h1-8,16H,(H2,15,17,21)
InChIKeyJPBDWQXDOPRMQE-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.05
Rot. Bonds4

About 1-(2-fluorophenyl)-3-(3-nitroanilino)thiourea

1-(2-fluorophenyl)-3-(3-nitroanilino)thiourea (PubChem CID 8669445) has the molecular formula C13H11FN4O2S and a molecular weight of 306.32 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(3-nitroanilino)thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(3-nitroanilino)thiourea
PubChem CID8669445
Molecular FormulaC13H11FN4O2S
Molecular Weight306.32 g/mol
Exact Mass306.06
IUPAC Name1-(2-fluorophenyl)-3-(3-nitroanilino)thiourea
SMILESO=[N+]([O-])c1cccc(NNC(=S)Nc2ccccc2F)c1
InChIInChI=1S/C13H11FN4O2S/c14-11-6-1-2-7-12(11)15-13(21)17-16-9-4-3-5-10(8-9)18(19)20/h1-8,16H,(H2,15,17,21)
InChIKeyJPBDWQXDOPRMQE-UHFFFAOYSA-N
XLogP3.05
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', '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

N-(4-Nitrophenyl)hydrazinecarbothioamide
CID 5170924
2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 4369988
2-(4-nitrophenyl)-N-phenylhydrazinecarbothioamide
CID 4230055
1-(3-Nitrophenyl)-3-phenyl-2-thiourea
CID 682635
N-(4-fluorophenyl)-2-(4-nitrophenyl)hydrazinecarbothioamide
CID 3127155
1-Anilino-3-(3-fluorophenyl)thiourea
CID 2725336
Kobe2602
CID 3827738
N-(3-Nitrophenyl)hydrazinecarbothioamide
CID 3959463
1-(4-Fluorophenyl)-3-(4-nitrophenyl)thiourea
CID 5183471
N-(4-fluorophenyl)-N'-phenylhydrazine-1,2-dicarbothioamide
CID 3585098
1,3-Bis(3-nitrophenyl)-2-thiourea
CID 4645148
Benzylamino-3-nitrobenzylhydrazinemethanethione
CID 10685766

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(3-nitroanilino)thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-(3-nitroanilino)thiourea (CID 8669445) is 1-(2-fluorophenyl)-3-(3-nitroanilino)thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(3-nitroanilino)thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-(3-nitroanilino)thiourea is O=[N+]([O-])c1cccc(NNC(=S)Nc2ccccc2F)c1.
What is the InChIKey of 1-(2-fluorophenyl)-3-(3-nitroanilino)thiourea?
The InChIKey is JPBDWQXDOPRMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O2S/c14-11-6-1-2-7-12(11)15-13(21)17-16-9-4-3-5-10(8-9)18(19)20/h1-8,16H,(H2,15,17,21).
What are the key properties of 1-(2-fluorophenyl)-3-(3-nitroanilino)thiourea?
1-(2-fluorophenyl)-3-(3-nitroanilino)thiourea has a molecular weight of 306.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(3-nitroanilino)thiourea is sourced from PubChem (CID 8669445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).