1-(2-chloro-4,6-dimethylphenyl)-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea

C19H24ClN5O4S2 — CID 46632240

IUPAC1-(2-chloro-4,6-dimethylphenyl)-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)Nc1c(C)cc(C)cc1Cl
InChIInChI=1S/C19H24ClN5O4S2/c1-5-24(6-2)31(28,29)17-11-14(25(26)27)7-8-16(17)22-23-19(30)21-18-13(4)9-12(3)10-15(18)20/h7-11,22H,5-6H2,1-4H3,(H2,21,23,30)
InChIKeyKXIBIKHWJVVPBZ-UHFFFAOYSA-N
MW486.02 g/mol
LogP4.21
Rot. Bonds8

About 1-(2-chloro-4,6-dimethylphenyl)-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea

1-(2-chloro-4,6-dimethylphenyl)-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea (PubChem CID 46632240) has the molecular formula C19H24ClN5O4S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 1-(2-chloro-4,6-dimethylphenyl)-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea.

Molecular Properties

Compound Name1-(2-chloro-4,6-dimethylphenyl)-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea
PubChem CID46632240
Molecular FormulaC19H24ClN5O4S2
Molecular Weight486.02 g/mol
Exact Mass485.10
IUPAC Name1-(2-chloro-4,6-dimethylphenyl)-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)Nc1c(C)cc(C)cc1Cl
InChIInChI=1S/C19H24ClN5O4S2/c1-5-24(6-2)31(28,29)17-11-14(25(26)27)7-8-16(17)22-23-19(30)21-18-13(4)9-12(3)10-15(18)20/h7-11,22H,5-6H2,1-4H3,(H2,21,23,30)
InChIKeyKXIBIKHWJVVPBZ-UHFFFAOYSA-N
XLogP4.21
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.02
LogP ≤ 54.21
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-(2,5-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
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-(3-Chloro-4-fluorophenyl)-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea
CID 24423949
1-[2-(Diethylsulfamoyl)-4-nitroanilino]-3-(3-fluoro-4-methylphenyl)thiourea
CID 24501782
1-[2-[(2,4-Dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-ethylthiourea
CID 5064281
1-[2-(Diethylsulfamoyl)-4-nitroanilino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
CID 3911515
1-Benzyl-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea
CID 4360567
1-(2-Chloro-4,6-dimethylphenyl)-3-[(3-nitrophenyl)sulfonylamino]thiourea
CID 8417376
1-[2-[(2,4-Dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-phenylthiourea
CID 24422899
1-[2-[(2,4-Dimethylphenyl)sulfamoyl]-4-nitroanilino]-3-prop-2-enylthiourea
CID 24422900

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea?
The IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea (CID 46632240) is 1-(2-chloro-4,6-dimethylphenyl)-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea.
What is the SMILES notation for 1-(2-chloro-4,6-dimethylphenyl)-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea?
The canonical SMILES for 1-(2-chloro-4,6-dimethylphenyl)-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea is CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)Nc1c(C)cc(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,6-dimethylphenyl)-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea?
The InChIKey is KXIBIKHWJVVPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O4S2/c1-5-24(6-2)31(28,29)17-11-14(25(26)27)7-8-16(17)22-23-19(30)21-18-13(4)9-12(3)10-15(18)20/h7-11,22H,5-6H2,1-4H3,(H2,21,23,30).
What are the key properties of 1-(2-chloro-4,6-dimethylphenyl)-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea?
1-(2-chloro-4,6-dimethylphenyl)-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea has a molecular weight of 486.02 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-dimethylphenyl)-3-[2-(diethylsulfamoyl)-4-nitroanilino]thiourea is sourced from PubChem (CID 46632240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).