2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-N-tert-butyl-5-(1,3-thiazol-2-ylamino)benzenesulfonamide;1-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,3-thiazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea;propan-2-yl thiocyanate

C52H60N12O4S8 — CID 158471618

IUPAC2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-N-tert-butyl-5-(1,3-thiazol-2-ylamino)benzenesulfonamide;1-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,3-thiazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea;propan-2-yl thiocyanate
SMILESCC(C)(C)NS(=O)(=O)c1cc(Nc2nccs2)ccc1-c1cnc(-c2ccc(N)cc2)s1.CC(C)NC(=S)Nc1ccc(-c2ncc(-c3ccc(Nc4nccs4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.CC(C)SC#N
InChIInChI=1S/C26H30N6O2S4.C22H23N5O2S3.C4H7NS/c1-16(2)29-24(35)30-18-8-6-17(7-9-18)23-28-15-21(37-23)20-11-10-19(31-25-27-12-13-36-25)14-22(20)38(33,34)32-26(3,4)5;1-22(2,3)27-32(28,29)19-12-16(26-21-24-10-11-30-21)8-9-17(19)18-13-25-20(31-18)14-4-6-15(23)7-5-14;1-4(2)6-3-5/h6-16,32H,1-5H3,(H,27,31)(H2,29,30,35);4-13,27H,23H2,1-3H3,(H,24,26);4H,1-2H3
InChIKeyHGKJWNXERJQYEN-UHFFFAOYSA-N
MW1173.67 g/mol
LogP13.39
Rot. Bonds15

About 2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-N-tert-butyl-5-(1,3-thiazol-2-ylamino)benzenesulfonamide;1-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,3-thiazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea;propan-2-yl thiocyanate

2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-N-tert-butyl-5-(1,3-thiazol-2-ylamino)benzenesulfonamide;1-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,3-thiazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea;propan-2-yl thiocyanate (PubChem CID 158471618) has the molecular formula C52H60N12O4S8 and a molecular weight of 1173.67 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-N-tert-butyl-5-(1,3-thiazol-2-ylamino)benzenesulfonamide;1-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,3-thiazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea;propan-2-yl thiocyanate.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-N-tert-butyl-5-(1,3-thiazol-2-ylamino)benzenesulfonamide;1-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,3-thiazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea;propan-2-yl thiocyanate
PubChem CID158471618
Molecular FormulaC52H60N12O4S8
Molecular Weight1173.67 g/mol
Exact Mass1172.26
IUPAC Name2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-N-tert-butyl-5-(1,3-thiazol-2-ylamino)benzenesulfonamide;1-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,3-thiazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea;propan-2-yl thiocyanate
SMILESCC(C)(C)NS(=O)(=O)c1cc(Nc2nccs2)ccc1-c1cnc(-c2ccc(N)cc2)s1.CC(C)NC(=S)Nc1ccc(-c2ncc(-c3ccc(Nc4nccs4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.CC(C)SC#N
InChIInChI=1S/C26H30N6O2S4.C22H23N5O2S3.C4H7NS/c1-16(2)29-24(35)30-18-8-6-17(7-9-18)23-28-15-21(37-23)20-11-10-19(31-25-27-12-13-36-25)14-22(20)38(33,34)32-26(3,4)5;1-22(2,3)27-32(28,29)19-12-16(26-21-24-10-11-30-21)8-9-17(19)18-13-25-20(31-18)14-4-6-15(23)7-5-14;1-4(2)6-3-5/h6-16,32H,1-5H3,(H,27,31)(H2,29,30,35);4-13,27H,23H2,1-3H3,(H,24,26);4H,1-2H3
InChIKeyHGKJWNXERJQYEN-UHFFFAOYSA-N
XLogP13.39
TPSA241.83 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001173.67
LogP ≤ 513.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-N-tert-butyl-5-(1,3-thiazol-2-ylamino)benzenesulfonamide;1-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,3-thiazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea;propan-2-yl thiocyanate?
The IUPAC name of 2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-N-tert-butyl-5-(1,3-thiazol-2-ylamino)benzenesulfonamide;1-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,3-thiazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea;propan-2-yl thiocyanate (CID 158471618) is 2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-N-tert-butyl-5-(1,3-thiazol-2-ylamino)benzenesulfonamide;1-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,3-thiazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea;propan-2-yl thiocyanate.
What is the SMILES notation for 2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-N-tert-butyl-5-(1,3-thiazol-2-ylamino)benzenesulfonamide;1-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,3-thiazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea;propan-2-yl thiocyanate?
The canonical SMILES for 2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-N-tert-butyl-5-(1,3-thiazol-2-ylamino)benzenesulfonamide;1-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,3-thiazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea;propan-2-yl thiocyanate is CC(C)(C)NS(=O)(=O)c1cc(Nc2nccs2)ccc1-c1cnc(-c2ccc(N)cc2)s1.CC(C)NC(=S)Nc1ccc(-c2ncc(-c3ccc(Nc4nccs4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.CC(C)SC#N.
What is the InChIKey of 2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-N-tert-butyl-5-(1,3-thiazol-2-ylamino)benzenesulfonamide;1-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,3-thiazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea;propan-2-yl thiocyanate?
The InChIKey is HGKJWNXERJQYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S4.C22H23N5O2S3.C4H7NS/c1-16(2)29-24(35)30-18-8-6-17(7-9-18)23-28-15-21(37-23)20-11-10-19(31-25-27-12-13-36-25)14-22(20)38(33,34)32-26(3,4)5;1-22(2,3)27-32(28,29)19-12-16(26-21-24-10-11-30-21)8-9-17(19)18-13-25-20(31-18)14-4-6-15(23)7-5-14;1-4(2)6-3-5/h6-16,32H,1-5H3,(H,27,31)(H2,29,30,35);4-13,27H,23H2,1-3H3,(H,24,26);4H,1-2H3.
What are the key properties of 2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-N-tert-butyl-5-(1,3-thiazol-2-ylamino)benzenesulfonamide;1-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,3-thiazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea;propan-2-yl thiocyanate?
2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-N-tert-butyl-5-(1,3-thiazol-2-ylamino)benzenesulfonamide;1-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,3-thiazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea;propan-2-yl thiocyanate has a molecular weight of 1173.67 g/mol, XLogP of 13.39, 15 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-N-tert-butyl-5-(1,3-thiazol-2-ylamino)benzenesulfonamide;1-[4-[5-[2-(tert-butylsulfamoyl)-4-(1,3-thiazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea;propan-2-yl thiocyanate is sourced from PubChem (CID 158471618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).