tert-butyl 3-[3-[[3-(carbamothioylamino)phenyl]sulfonylamino]phenyl]-3-phenylpropanoate

C26H29N3O4S2 — CID 19076818

IUPACtert-butyl 3-[3-[[3-(carbamothioylamino)phenyl]sulfonylamino]phenyl]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)CC(c1ccccc1)c1cccc(NS(=O)(=O)c2cccc(NC(N)=S)c2)c1
InChIInChI=1S/C26H29N3O4S2/c1-26(2,3)33-24(30)17-23(18-9-5-4-6-10-18)19-11-7-13-21(15-19)29-35(31,32)22-14-8-12-20(16-22)28-25(27)34/h4-16,23,29H,17H2,1-3H3,(H3,27,28,34)
InChIKeyBKHLVMYYVOCABA-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.01
Rot. Bonds8

About tert-butyl 3-[3-[[3-(carbamothioylamino)phenyl]sulfonylamino]phenyl]-3-phenylpropanoate

tert-butyl 3-[3-[[3-(carbamothioylamino)phenyl]sulfonylamino]phenyl]-3-phenylpropanoate (PubChem CID 19076818) has the molecular formula C26H29N3O4S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is tert-butyl 3-[3-[[3-(carbamothioylamino)phenyl]sulfonylamino]phenyl]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[[3-(carbamothioylamino)phenyl]sulfonylamino]phenyl]-3-phenylpropanoate
PubChem CID19076818
Molecular FormulaC26H29N3O4S2
Molecular Weight511.67 g/mol
Exact Mass511.16
IUPAC Nametert-butyl 3-[3-[[3-(carbamothioylamino)phenyl]sulfonylamino]phenyl]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)CC(c1ccccc1)c1cccc(NS(=O)(=O)c2cccc(NC(N)=S)c2)c1
InChIInChI=1S/C26H29N3O4S2/c1-26(2,3)33-24(30)17-23(18-9-5-4-6-10-18)19-11-7-13-21(15-19)29-35(31,32)22-14-8-12-20(16-22)28-25(27)34/h4-16,23,29H,17H2,1-3H3,(H3,27,28,34)
InChIKeyBKHLVMYYVOCABA-UHFFFAOYSA-N
XLogP5.01
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[3-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]sulfonylamino]phenyl]-3-phenylpropanoate
CID 19076784
ethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate
CID 21134133
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid
CID 166728908
tert-butyl N-[2-[[3-[[(2R)-2-phenylbutanoyl]amino]phenyl]sulfonylamino]ethyl]carbamate
CID 52511775
tert-butyl (3R)-3-anilino-3-phenylpropanoate
CID 134904442
3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 117450051
1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea
CID 43075994
methyl (2S)-1-[4-[[3-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]benzoyl]amino]phenyl]sulfonylpyrrolidine-2-carboxylate
CID 161298075
3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-3-(3,5-difluorophenyl)propanoic acid
CID 142005441
N-[3-(1-hydroxypropyl)phenyl]benzenesulfonamide
CID 174636480
N-[3-(benzenesulfonamido)phenyl]-2-benzhydryloxyacetamide
CID 55721516
tert-butyl 3-amino-3-(3-phenylphenyl)propanoate
CID 90850657

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[3-(carbamothioylamino)phenyl]sulfonylamino]phenyl]-3-phenylpropanoate?
The IUPAC name of tert-butyl 3-[3-[[3-(carbamothioylamino)phenyl]sulfonylamino]phenyl]-3-phenylpropanoate (CID 19076818) is tert-butyl 3-[3-[[3-(carbamothioylamino)phenyl]sulfonylamino]phenyl]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 3-[3-[[3-(carbamothioylamino)phenyl]sulfonylamino]phenyl]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 3-[3-[[3-(carbamothioylamino)phenyl]sulfonylamino]phenyl]-3-phenylpropanoate is CC(C)(C)OC(=O)CC(c1ccccc1)c1cccc(NS(=O)(=O)c2cccc(NC(N)=S)c2)c1.
What is the InChIKey of tert-butyl 3-[3-[[3-(carbamothioylamino)phenyl]sulfonylamino]phenyl]-3-phenylpropanoate?
The InChIKey is BKHLVMYYVOCABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S2/c1-26(2,3)33-24(30)17-23(18-9-5-4-6-10-18)19-11-7-13-21(15-19)29-35(31,32)22-14-8-12-20(16-22)28-25(27)34/h4-16,23,29H,17H2,1-3H3,(H3,27,28,34).
What are the key properties of tert-butyl 3-[3-[[3-(carbamothioylamino)phenyl]sulfonylamino]phenyl]-3-phenylpropanoate?
tert-butyl 3-[3-[[3-(carbamothioylamino)phenyl]sulfonylamino]phenyl]-3-phenylpropanoate has a molecular weight of 511.67 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[[3-(carbamothioylamino)phenyl]sulfonylamino]phenyl]-3-phenylpropanoate is sourced from PubChem (CID 19076818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).