1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2,5-dichlorophenyl)thiourea

C23H25Cl2N3O2S2 — CID 19679104

IUPAC1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2,5-dichlorophenyl)thiourea
SMILESO=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C23H25Cl2N3O2S2/c24-17-1-6-20(25)21(10-17)27-22(31)26-18-2-4-19(5-3-18)32(29,30)28-23-11-14-7-15(12-23)9-16(8-14)13-23/h1-6,10,14-16,28H,7-9,11-13H2,(H2,26,27,31)
InChIKeyOMGIYDHQMDJNKP-UHFFFAOYSA-N
MW510.51 g/mol
LogP6.05
Rot. Bonds5

About 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2,5-dichlorophenyl)thiourea

1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2,5-dichlorophenyl)thiourea (PubChem CID 19679104) has the molecular formula C23H25Cl2N3O2S2 and a molecular weight of 510.51 g/mol. Its IUPAC name is 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2,5-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2,5-dichlorophenyl)thiourea
PubChem CID19679104
Molecular FormulaC23H25Cl2N3O2S2
Molecular Weight510.51 g/mol
Exact Mass509.08
IUPAC Name1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2,5-dichlorophenyl)thiourea
SMILESO=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C23H25Cl2N3O2S2/c24-17-1-6-20(25)21(10-17)27-22(31)26-18-2-4-19(5-3-18)32(29,30)28-23-11-14-7-15(12-23)9-16(8-14)13-23/h1-6,10,14-16,28H,7-9,11-13H2,(H2,26,27,31)
InChIKeyOMGIYDHQMDJNKP-UHFFFAOYSA-N
XLogP6.05
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dichlorophenyl)-3-[4-(ethylsulfamoyl)phenyl]thiourea
CID 19680524
1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 19679134
N-[(2,5-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787498
1-[4-(1-adamantylsulfamoyl)phenyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19679150
methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19679153
1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17263553
1-(4-chlorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678524
1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea
CID 100642371
4-(1-adamantylsulfamoyl)benzoate
CID 7119512
N-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide
CID 19681548
1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17300379
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678641

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2,5-dichlorophenyl)thiourea?
The IUPAC name of 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2,5-dichlorophenyl)thiourea (CID 19679104) is 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2,5-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2,5-dichlorophenyl)thiourea?
The canonical SMILES for 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2,5-dichlorophenyl)thiourea is O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2,5-dichlorophenyl)thiourea?
The InChIKey is OMGIYDHQMDJNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2S2/c24-17-1-6-20(25)21(10-17)27-22(31)26-18-2-4-19(5-3-18)32(29,30)28-23-11-14-7-15(12-23)9-16(8-14)13-23/h1-6,10,14-16,28H,7-9,11-13H2,(H2,26,27,31).
What are the key properties of 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2,5-dichlorophenyl)thiourea?
1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2,5-dichlorophenyl)thiourea has a molecular weight of 510.51 g/mol, XLogP of 6.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantylsulfamoyl)phenyl]-3-(2,5-dichlorophenyl)thiourea is sourced from PubChem (CID 19679104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).