isothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate

C62H70N10O8S6 — CID 159493314

IUPACisothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(N)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=S)NCc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.S=C=NCc1ccccc1
InChIInChI=1S/C31H35N5O4S3.C23H28N4O4S2.C8H7NS/c1-20(2)40-30(37)35-23-13-11-22(12-14-23)28-32-19-26(42-28)25-16-15-24(17-27(25)43(38,39)36-31(3,4)5)34-29(41)33-18-21-9-7-6-8-10-21;1-14(2)31-22(28)26-17-9-6-15(7-10-17)21-25-13-19(32-21)18-11-8-16(24)12-20(18)33(29,30)27-23(3,4)5;10-7-9-6-8-4-2-1-3-5-8/h6-17,19-20,36H,18H2,1-5H3,(H,35,37)(H2,33,34,41);6-14,27H,24H2,1-5H3,(H,26,28);1-5H,6H2
InChIKeyLYLUZRZDPFIDRT-UHFFFAOYSA-N
MW1275.71 g/mol
LogP14.38
Rot. Bonds17

About isothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate

isothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (PubChem CID 159493314) has the molecular formula C62H70N10O8S6 and a molecular weight of 1275.71 g/mol. Its IUPAC name is isothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nameisothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
PubChem CID159493314
Molecular FormulaC62H70N10O8S6
Molecular Weight1275.71 g/mol
Exact Mass1274.37
IUPAC Nameisothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(N)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=S)NCc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.S=C=NCc1ccccc1
InChIInChI=1S/C31H35N5O4S3.C23H28N4O4S2.C8H7NS/c1-20(2)40-30(37)35-23-13-11-22(12-14-23)28-32-19-26(42-28)25-16-15-24(17-27(25)43(38,39)36-31(3,4)5)34-29(41)33-18-21-9-7-6-8-10-21;1-14(2)31-22(28)26-17-9-6-15(7-10-17)21-25-13-19(32-21)18-11-8-16(24)12-20(18)33(29,30)27-23(3,4)5;10-7-9-6-8-4-2-1-3-5-8/h6-17,19-20,36H,18H2,1-5H3,(H,35,37)(H2,33,34,41);6-14,27H,24H2,1-5H3,(H,26,28);1-5H,6H2
InChIKeyLYLUZRZDPFIDRT-UHFFFAOYSA-N
XLogP14.38
TPSA257.22 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001275.71
LogP ≤ 514.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The IUPAC name of isothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate (CID 159493314) is isothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate.
What is the SMILES notation for isothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The canonical SMILES for isothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(N)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=S)NCc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.S=C=NCc1ccccc1.
What is the InChIKey of isothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
The InChIKey is LYLUZRZDPFIDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4S3.C23H28N4O4S2.C8H7NS/c1-20(2)40-30(37)35-23-13-11-22(12-14-23)28-32-19-26(42-28)25-16-15-24(17-27(25)43(38,39)36-31(3,4)5)34-29(41)33-18-21-9-7-6-8-10-21;1-14(2)31-22(28)26-17-9-6-15(7-10-17)21-25-13-19(32-21)18-11-8-16(24)12-20(18)33(29,30)27-23(3,4)5;10-7-9-6-8-4-2-1-3-5-8/h6-17,19-20,36H,18H2,1-5H3,(H,35,37)(H2,33,34,41);6-14,27H,24H2,1-5H3,(H,26,28);1-5H,6H2.
What are the key properties of isothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate?
isothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate has a molecular weight of 1275.71 g/mol, XLogP of 14.38, 17 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanatomethylbenzene;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;propan-2-yl N-[4-[5-[4-(benzylcarbamothioylamino)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 159493314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).