1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(2-nitro-4-sulfamoylanilino)thiourea

C16H20N6O6S3 — CID 3671921

IUPAC1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(2-nitro-4-sulfamoylanilino)thiourea
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O6S3/c1-10-4-5-12(31(27,28)21(2)3)8-14(10)18-16(29)20-19-13-7-6-11(30(17,25)26)9-15(13)22(23)24/h4-9,19H,1-3H3,(H2,17,25,26)(H2,18,20,29)
InChIKeyUHYNKNJXDATJSO-UHFFFAOYSA-N
MW488.57 g/mol
LogP1.11
Rot. Bonds7

About 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(2-nitro-4-sulfamoylanilino)thiourea

1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(2-nitro-4-sulfamoylanilino)thiourea (PubChem CID 3671921) has the molecular formula C16H20N6O6S3 and a molecular weight of 488.57 g/mol. Its IUPAC name is 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(2-nitro-4-sulfamoylanilino)thiourea.

Molecular Properties

Compound Name1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(2-nitro-4-sulfamoylanilino)thiourea
PubChem CID3671921
Molecular FormulaC16H20N6O6S3
Molecular Weight488.57 g/mol
Exact Mass488.06
IUPAC Name1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(2-nitro-4-sulfamoylanilino)thiourea
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O6S3/c1-10-4-5-12(31(27,28)21(2)3)8-14(10)18-16(29)20-19-13-7-6-11(30(17,25)26)9-15(13)22(23)24/h4-9,19H,1-3H3,(H2,17,25,26)(H2,18,20,29)
InChIKeyUHYNKNJXDATJSO-UHFFFAOYSA-N
XLogP1.11
TPSA176.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea
CID 3404189
1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea
CID 3440829
1-(2,6-diethylphenyl)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamothioylamino]thiourea
CID 3562315
4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 43162671
(2-methyl-5-sulfamoylphenyl)thiourea
CID 169356925
1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
CID 5009471
4-chloro-N-(2-methyl-5-sulfamoylphenyl)-3-nitrobenzamide
CID 4547924
1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea
CID 8628352
4-[2-[(3,4-dimethylphenyl)carbamothioyl]hydrazinyl]-3-nitrobenzoic acid
CID 23723088
[(2S)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 41293152
1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-octan-2-ylthiourea
CID 3255634
(2S)-2-amino-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-methylbutanamide
CID 61258908

Frequently Asked Questions

What is the IUPAC name of 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(2-nitro-4-sulfamoylanilino)thiourea?
The IUPAC name of 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(2-nitro-4-sulfamoylanilino)thiourea (CID 3671921) is 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(2-nitro-4-sulfamoylanilino)thiourea.
What is the SMILES notation for 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(2-nitro-4-sulfamoylanilino)thiourea?
The canonical SMILES for 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(2-nitro-4-sulfamoylanilino)thiourea is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(2-nitro-4-sulfamoylanilino)thiourea?
The InChIKey is UHYNKNJXDATJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O6S3/c1-10-4-5-12(31(27,28)21(2)3)8-14(10)18-16(29)20-19-13-7-6-11(30(17,25)26)9-15(13)22(23)24/h4-9,19H,1-3H3,(H2,17,25,26)(H2,18,20,29).
What are the key properties of 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(2-nitro-4-sulfamoylanilino)thiourea?
1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(2-nitro-4-sulfamoylanilino)thiourea has a molecular weight of 488.57 g/mol, XLogP of 1.11, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(2-nitro-4-sulfamoylanilino)thiourea is sourced from PubChem (CID 3671921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).