1-(2,4-difluorophenyl)-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea

C15H12F2N4O3S — CID 2206096

IUPAC1-(2,4-difluorophenyl)-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C15H12F2N4O3S/c16-10-3-6-13(12(17)8-10)18-15(25)20-19-14(22)7-9-1-4-11(5-2-9)21(23)24/h1-6,8H,7H2,(H,19,22)(H2,18,20,25)
InChIKeyRFKJZURRDAUIGG-UHFFFAOYSA-N
MW366.35 g/mol
LogP2.43
Rot. Bonds4

About 1-(2,4-difluorophenyl)-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea

1-(2,4-difluorophenyl)-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea (PubChem CID 2206096) has the molecular formula C15H12F2N4O3S and a molecular weight of 366.35 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea
PubChem CID2206096
Molecular FormulaC15H12F2N4O3S
Molecular Weight366.35 g/mol
Exact Mass366.06
IUPAC Name1-(2,4-difluorophenyl)-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C15H12F2N4O3S/c16-10-3-6-13(12(17)8-10)18-15(25)20-19-14(22)7-9-1-4-11(5-2-9)21(23)24/h1-6,8H,7H2,(H,19,22)(H2,18,20,25)
InChIKeyRFKJZURRDAUIGG-UHFFFAOYSA-N
XLogP2.43
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.43
H-Bond Donors ≤ 53
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

(3E)-N-(2,4-difluorophenyl)-3-[(4-nitrophenyl)methoxyimino]propanamide
CID 20850504
N-(2-bromo-4-fluorophenyl)-2-(4-nitrophenyl)acetamide
CID 43246952
(E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187410
1-(4-fluoro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea
CID 168953653
2-(4-bromophenyl)-N-(2,4-difluorophenyl)acetamide
CID 884138
N-(2,4-difluorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 4818651
N-(2-hydroxy-4-nitrophenyl)-2-(4-hydroxyphenyl)acetamide
CID 107745071
2-chloro-N-(2,4-difluorophenyl)-5-nitrobenzamide
CID 776265
1-(2-chloro-4-nitrophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 17297756
2,5-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574524
2-chloro-N-(2,4-difluorophenyl)-4-nitrobenzamide
CID 773721
1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea
CID 8682823

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea (CID 2206096) is 1-(2,4-difluorophenyl)-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea is O=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=S)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea?
The InChIKey is RFKJZURRDAUIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O3S/c16-10-3-6-13(12(17)8-10)18-15(25)20-19-14(22)7-9-1-4-11(5-2-9)21(23)24/h1-6,8H,7H2,(H,19,22)(H2,18,20,25).
What are the key properties of 1-(2,4-difluorophenyl)-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea?
1-(2,4-difluorophenyl)-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea has a molecular weight of 366.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea is sourced from PubChem (CID 2206096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).