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

C18H22FN5O4S2 — CID 24501781

IUPAC1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C18H22FN5O4S2/c1-3-23(4-2)30(27,28)17-11-15(24(25)26)9-10-16(17)21-22-18(29)20-12-13-5-7-14(19)8-6-13/h5-11,21H,3-4,12H2,1-2H3,(H2,20,22,29)
InChIKeyVELBXIQYAXWUMH-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.76
Rot. Bonds9

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

1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 24501781) has the molecular formula C18H22FN5O4S2 and a molecular weight of 455.54 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID24501781
Molecular FormulaC18H22FN5O4S2
Molecular Weight455.54 g/mol
Exact Mass455.11
IUPAC Name1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C18H22FN5O4S2/c1-3-23(4-2)30(27,28)17-11-15(24(25)26)9-10-16(17)21-22-18(29)20-12-13-5-7-14(19)8-6-13/h5-11,21H,3-4,12H2,1-2H3,(H2,20,22,29)
InChIKeyVELBXIQYAXWUMH-UHFFFAOYSA-N
XLogP2.76
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[(4-fluorophenyl)methyl]thiourea (CID 24501781) is 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[(4-fluorophenyl)methyl]thiourea is CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)NCc1ccc(F)cc1.
What is the InChIKey of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is VELBXIQYAXWUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O4S2/c1-3-23(4-2)30(27,28)17-11-15(24(25)26)9-10-16(17)21-22-18(29)20-12-13-5-7-14(19)8-6-13/h5-11,21H,3-4,12H2,1-2H3,(H2,20,22,29).
What are the key properties of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[(4-fluorophenyl)methyl]thiourea?
1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 455.54 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 24501781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).