1-(2-fluorophenyl)-3-[2-(4-nitroanilino)ethyl]thiourea

C15H15FN4O2S — CID 8600440

IUPAC1-(2-fluorophenyl)-3-[2-(4-nitroanilino)ethyl]thiourea
SMILESO=[N+]([O-])c1ccc(NCCNC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C15H15FN4O2S/c16-13-3-1-2-4-14(13)19-15(23)18-10-9-17-11-5-7-12(8-6-11)20(21)22/h1-8,17H,9-10H2,(H2,18,19,23)
InChIKeyRNTYLJREDMKHCA-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.13
Rot. Bonds6

About 1-(2-fluorophenyl)-3-[2-(4-nitroanilino)ethyl]thiourea

1-(2-fluorophenyl)-3-[2-(4-nitroanilino)ethyl]thiourea (PubChem CID 8600440) has the molecular formula C15H15FN4O2S and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[2-(4-nitroanilino)ethyl]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[2-(4-nitroanilino)ethyl]thiourea
PubChem CID8600440
Molecular FormulaC15H15FN4O2S
Molecular Weight334.38 g/mol
Exact Mass334.09
IUPAC Name1-(2-fluorophenyl)-3-[2-(4-nitroanilino)ethyl]thiourea
SMILESO=[N+]([O-])c1ccc(NCCNC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C15H15FN4O2S/c16-13-3-1-2-4-14(13)19-15(23)18-10-9-17-11-5-7-12(8-6-11)20(21)22/h1-8,17H,9-10H2,(H2,18,19,23)
InChIKeyRNTYLJREDMKHCA-UHFFFAOYSA-N
XLogP3.13
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(dimethylamino)ethyl]-3-[2-(4-nitroanilino)ethyl]thiourea
CID 8600444
(E)-N-[(2-fluorophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187202
1-(2-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 2298907
2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide
CID 5347228
2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 26446065
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111266983
1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea
CID 2956868
3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308454
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203381
4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
CID 31738306
5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide
CID 26445857
1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea
CID 38233006

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[2-(4-nitroanilino)ethyl]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[2-(4-nitroanilino)ethyl]thiourea (CID 8600440) is 1-(2-fluorophenyl)-3-[2-(4-nitroanilino)ethyl]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[2-(4-nitroanilino)ethyl]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[2-(4-nitroanilino)ethyl]thiourea is O=[N+]([O-])c1ccc(NCCNC(=S)Nc2ccccc2F)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[2-(4-nitroanilino)ethyl]thiourea?
The InChIKey is RNTYLJREDMKHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O2S/c16-13-3-1-2-4-14(13)19-15(23)18-10-9-17-11-5-7-12(8-6-11)20(21)22/h1-8,17H,9-10H2,(H2,18,19,23).
What are the key properties of 1-(2-fluorophenyl)-3-[2-(4-nitroanilino)ethyl]thiourea?
1-(2-fluorophenyl)-3-[2-(4-nitroanilino)ethyl]thiourea has a molecular weight of 334.38 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[2-(4-nitroanilino)ethyl]thiourea is sourced from PubChem (CID 8600440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).