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

C21H20ClN5O4S2 — CID 4831088

IUPAC1-(3-chlorophenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea
SMILESCc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC(=S)Nc2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C21H20ClN5O4S2/c1-13-6-8-18(14(2)10-13)26-33(30,31)20-12-17(27(28)29)7-9-19(20)24-25-21(32)23-16-5-3-4-15(22)11-16/h3-12,24,26H,1-2H3,(H2,23,25,32)
InChIKeyNTIYTXBBSMHRRX-UHFFFAOYSA-N
MW506.01 g/mol
LogP4.98
Rot. Bonds7

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

1-(3-chlorophenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea (PubChem CID 4831088) has the molecular formula C21H20ClN5O4S2 and a molecular weight of 506.01 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea
PubChem CID4831088
Molecular FormulaC21H20ClN5O4S2
Molecular Weight506.01 g/mol
Exact Mass505.06
IUPAC Name1-(3-chlorophenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea
SMILESCc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC(=S)Nc2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C21H20ClN5O4S2/c1-13-6-8-18(14(2)10-13)26-33(30,31)20-12-17(27(28)29)7-9-19(20)24-25-21(32)23-16-5-3-4-15(22)11-16/h3-12,24,26H,1-2H3,(H2,23,25,32)
InChIKeyNTIYTXBBSMHRRX-UHFFFAOYSA-N
XLogP4.98
TPSA125.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 54.98
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-(3-chlorophenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea (CID 4831088) is 1-(3-chlorophenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea is Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC(=S)Nc2cccc(Cl)c2)c(C)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea?
The InChIKey is NTIYTXBBSMHRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O4S2/c1-13-6-8-18(14(2)10-13)26-33(30,31)20-12-17(27(28)29)7-9-19(20)24-25-21(32)23-16-5-3-4-15(22)11-16/h3-12,24,26H,1-2H3,(H2,23,25,32).
What are the key properties of 1-(3-chlorophenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea?
1-(3-chlorophenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea has a molecular weight of 506.01 g/mol, XLogP of 4.98, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea is sourced from PubChem (CID 4831088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).