1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea

C20H28N6O6S3 — CID 3911515

IUPAC1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C
InChIInChI=1S/C20H28N6O6S3/c1-6-25(7-2)35(31,32)19-12-15(26(27)28)9-11-17(19)22-23-20(33)21-18-13-16(10-8-14(18)3)34(29,30)24(4)5/h8-13,22H,6-7H2,1-5H3,(H2,21,23,33)
InChIKeyLXCBMFSBFMDFQX-UHFFFAOYSA-N
MW544.68 g/mol
LogP2.50
Rot. Bonds10

About 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea

1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea (PubChem CID 3911515) has the molecular formula C20H28N6O6S3 and a molecular weight of 544.68 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
PubChem CID3911515
Molecular FormulaC20H28N6O6S3
Molecular Weight544.68 g/mol
Exact Mass544.12
IUPAC Name1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C
InChIInChI=1S/C20H28N6O6S3/c1-6-25(7-2)35(31,32)19-12-15(26(27)28)9-11-17(19)22-23-20(33)21-18-13-16(10-8-14(18)3)34(29,30)24(4)5/h8-13,22H,6-7H2,1-5H3,(H2,21,23,33)
InChIKeyLXCBMFSBFMDFQX-UHFFFAOYSA-N
XLogP2.50
TPSA153.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 52.50
H-Bond Donors ≤ 53
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-[2-(Diethylsulfamoyl)-4-nitroanilino]-3-phenylurea
CID 3527591
1-(2,5-Dimethylphenyl)-3-[2-[(2,4-dimethylphenyl)sulfamoyl]-4-nitroanilino]thiourea
CID 3912810
2-[(3-nitrophenyl)sulfonyl]-N-(1-phenylethyl)hydrazinecarbothioamide
CID 2957677
1-[2-(Diethylsulfamoyl)-4-nitroanilino]-3-(4-fluorophenyl)urea
CID 5177955
1-[2-(Diethylsulfamoyl)-4-nitroanilino]-3-[3-(trifluoromethyl)phenyl]urea
CID 4619349
1-(3-Fluoro-4-methylphenyl)-3-[(3-nitrophenyl)sulfonylamino]thiourea
CID 8444804
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-(4-fluorophenyl)thiourea
CID 24423927
1-[2-(Diethylsulfamoyl)-4-nitroanilino]-3-(2-fluorophenyl)thiourea
CID 24423939
1-[2-(Diethylsulfamoyl)-4-nitroanilino]-3-(2,4-difluorophenyl)thiourea
CID 24423940
1-[2-(Diethylsulfamoyl)-4-nitroanilino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 24423961

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea?
The IUPAC name of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea (CID 3911515) is 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea?
The canonical SMILES for 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea is CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C.
What is the InChIKey of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea?
The InChIKey is LXCBMFSBFMDFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O6S3/c1-6-25(7-2)35(31,32)19-12-15(26(27)28)9-11-17(19)22-23-20(33)21-18-13-16(10-8-14(18)3)34(29,30)24(4)5/h8-13,22H,6-7H2,1-5H3,(H2,21,23,33).
What are the key properties of 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea?
1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea has a molecular weight of 544.68 g/mol, XLogP of 2.50, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea is sourced from PubChem (CID 3911515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).