1-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-ethylthiourea

C17H21N5O4S2 — CID 5064281

IUPAC1-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-ethylthiourea
SMILESCCNC(=S)NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C17H21N5O4S2/c1-4-18-17(27)20-19-15-8-6-13(22(23)24)10-16(15)28(25,26)21-14-7-5-11(2)9-12(14)3/h5-10,19,21H,4H2,1-3H3,(H2,18,20,27)
InChIKeyWYNHYKSUACWYRV-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.82
Rot. Bonds7

About 1-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-ethylthiourea

1-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-ethylthiourea (PubChem CID 5064281) has the molecular formula C17H21N5O4S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-ethylthiourea
PubChem CID5064281
Molecular FormulaC17H21N5O4S2
Molecular Weight423.52 g/mol
Exact Mass423.10
IUPAC Name1-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-ethylthiourea
SMILESCCNC(=S)NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C17H21N5O4S2/c1-4-18-17(27)20-19-15-8-6-13(22(23)24)10-16(15)28(25,26)21-14-7-5-11(2)9-12(14)3/h5-10,19,21H,4H2,1-3H3,(H2,18,20,27)
InChIKeyWYNHYKSUACWYRV-UHFFFAOYSA-N
XLogP2.82
TPSA125.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.82
H-Bond Donors ≤ 54
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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Related Compounds

1-(2,5-Dimethylphenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea
CID 3912810
1-(3-Chlorophenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea
CID 4831088
2-[(3-nitrophenyl)sulfonyl]-N-(1-phenylethyl)hydrazinecarbothioamide
CID 2957677
N-(2,4-dimethylphenyl)-2-hydrazinyl-5-nitrobenzene-1-sulfonamide
CID 3851365
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-[3-(trifluoromethyl)phenyl]thiourea
CID 24423961
1-[2-(Diethylsulfamoyl)-4-nitroanilino]-3-[(4-fluorophenyl)methyl]thiourea
CID 24501781
1-[2-(Diethylsulfamoyl)-4-nitroanilino]-3-(3-fluoro-4-methylphenyl)thiourea
CID 24501782
1-Benzyl-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea
CID 3473625
1-(2-Chloroethyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]urea
CID 3902197
N-(2,4-dimethylphenyl)-5-hydrazinyl-2-nitrobenzenesulfonamide
CID 4104774

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-ethylthiourea?
The IUPAC name of 1-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-ethylthiourea (CID 5064281) is 1-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-ethylthiourea.
What is the SMILES notation for 1-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-ethylthiourea?
The canonical SMILES for 1-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-ethylthiourea is CCNC(=S)NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C)cc1C.
What is the InChIKey of 1-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-ethylthiourea?
The InChIKey is WYNHYKSUACWYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S2/c1-4-18-17(27)20-19-15-8-6-13(22(23)24)10-16(15)28(25,26)21-14-7-5-11(2)9-12(14)3/h5-10,19,21H,4H2,1-3H3,(H2,18,20,27).
What are the key properties of 1-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-ethylthiourea?
1-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-ethylthiourea has a molecular weight of 423.52 g/mol, XLogP of 2.82, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-ethylthiourea is sourced from PubChem (CID 5064281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).