1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(3-fluoro-4-methylphenyl)thiourea

C18H22FN5O4S2 — CID 24501782

IUPAC1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(3-fluoro-4-methylphenyl)thiourea
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)Nc1ccc(C)c(F)c1
InChIInChI=1S/C18H22FN5O4S2/c1-4-23(5-2)30(27,28)17-11-14(24(25)26)8-9-16(17)21-22-18(29)20-13-7-6-12(3)15(19)10-13/h6-11,21H,4-5H2,1-3H3,(H2,20,22,29)
InChIKeyOAMVOEITLWHXEG-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.39
Rot. Bonds8

About 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(3-fluoro-4-methylphenyl)thiourea

1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(3-fluoro-4-methylphenyl)thiourea (PubChem CID 24501782) has the molecular formula C18H22FN5O4S2 and a molecular weight of 455.54 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(3-fluoro-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(3-fluoro-4-methylphenyl)thiourea
PubChem CID24501782
Molecular FormulaC18H22FN5O4S2
Molecular Weight455.54 g/mol
Exact Mass455.11
IUPAC Name1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(3-fluoro-4-methylphenyl)thiourea
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)Nc1ccc(C)c(F)c1
InChIInChI=1S/C18H22FN5O4S2/c1-4-23(5-2)30(27,28)17-11-14(24(25)26)8-9-16(17)21-22-18(29)20-13-7-6-12(3)15(19)10-13/h6-11,21H,4-5H2,1-3H3,(H2,20,22,29)
InChIKeyOAMVOEITLWHXEG-UHFFFAOYSA-N
XLogP3.39
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-[2-(Diethylsulfamoyl)-4-nitroanilino]-3-phenylurea
CID 3527591
1-(2,5-Dimethylphenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea
CID 3912810
2-[(3-nitrophenyl)sulfonyl]-N-(1-phenylethyl)hydrazinecarbothioamide
CID 2957677
1-[2-(Diethylsulfamoyl)-4-nitroanilino]-3-(4-fluorophenyl)urea
CID 5177955
1-[2-(Diethylsulfamoyl)-4-nitroanilino]-3-[3-(trifluoromethyl)phenyl]urea
CID 4619349
1-[(4-Fluorophenyl)methyl]-3-[(3-nitrophenyl)sulfonylamino]thiourea
CID 8444790
1-(3-Fluoro-4-methylphenyl)-3-[(3-nitrophenyl)sulfonylamino]thiourea
CID 8444804
1-[2-[(2,4-Dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-(4-fluorophenyl)thiourea
CID 24422903
1-[2-[(2,4-Dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-(2-fluorophenyl)thiourea
CID 24422910
1-[2-(Diethylsulfamoyl)-4-nitroanilino]-3-(4-fluorophenyl)thiourea
CID 24423927
1-[2-(Diethylsulfamoyl)-4-nitroanilino]-3-(2-fluorophenyl)thiourea
CID 24423939
1-[2-(Diethylsulfamoyl)-4-nitroanilino]-3-(2,4-difluorophenyl)thiourea
CID 24423940

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(3-fluoro-4-methylphenyl)thiourea?
The IUPAC name of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(3-fluoro-4-methylphenyl)thiourea (CID 24501782) is 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(3-fluoro-4-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(3-fluoro-4-methylphenyl)thiourea?
The canonical SMILES for 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(3-fluoro-4-methylphenyl)thiourea is CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)Nc1ccc(C)c(F)c1.
What is the InChIKey of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(3-fluoro-4-methylphenyl)thiourea?
The InChIKey is OAMVOEITLWHXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O4S2/c1-4-23(5-2)30(27,28)17-11-14(24(25)26)8-9-16(17)21-22-18(29)20-13-7-6-12(3)15(19)10-13/h6-11,21H,4-5H2,1-3H3,(H2,20,22,29).
What are the key properties of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(3-fluoro-4-methylphenyl)thiourea?
1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(3-fluoro-4-methylphenyl)thiourea has a molecular weight of 455.54 g/mol, XLogP of 3.39, 8 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-(3-fluoro-4-methylphenyl)thiourea is sourced from PubChem (CID 24501782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).