1-(2,5-dimethylphenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea

C23H25N5O4S2 — CID 3912810

IUPAC1-(2,5-dimethylphenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea
SMILESCc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC(=S)Nc2cc(C)ccc2C)c(C)c1
InChIInChI=1S/C23H25N5O4S2/c1-14-6-9-19(17(4)11-14)27-34(31,32)22-13-18(28(29)30)8-10-20(22)25-26-23(33)24-21-12-15(2)5-7-16(21)3/h5-13,25,27H,1-4H3,(H2,24,26,33)
InChIKeyIDHSZTFTRXJXJE-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.94
Rot. Bonds7

About 1-(2,5-dimethylphenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea

1-(2,5-dimethylphenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea (PubChem CID 3912810) has the molecular formula C23H25N5O4S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea
PubChem CID3912810
Molecular FormulaC23H25N5O4S2
Molecular Weight499.62 g/mol
Exact Mass499.13
IUPAC Name1-(2,5-dimethylphenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea
SMILESCc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC(=S)Nc2cc(C)ccc2C)c(C)c1
InChIInChI=1S/C23H25N5O4S2/c1-14-6-9-19(17(4)11-14)27-34(31,32)22-13-18(28(29)30)8-10-20(22)25-26-23(33)24-21-12-15(2)5-7-16(21)3/h5-13,25,27H,1-4H3,(H2,24,26,33)
InChIKeyIDHSZTFTRXJXJE-UHFFFAOYSA-N
XLogP4.94
TPSA125.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.94
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea (CID 3912810) is 1-(2,5-dimethylphenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea is Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC(=S)Nc2cc(C)ccc2C)c(C)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea?
The InChIKey is IDHSZTFTRXJXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S2/c1-14-6-9-19(17(4)11-14)27-34(31,32)22-13-18(28(29)30)8-10-20(22)25-26-23(33)24-21-12-15(2)5-7-16(21)3/h5-13,25,27H,1-4H3,(H2,24,26,33).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea?
1-(2,5-dimethylphenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea has a molecular weight of 499.62 g/mol, XLogP of 4.94, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea is sourced from PubChem (CID 3912810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).