N-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide

C26H23N3O3S — CID 17103113

IUPACN-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)cc1
InChIInChI=1S/C26H23N3O3S/c1-16(2)17-10-12-18(13-11-17)24(30)29-26(33)28-21-8-5-7-20(15-21)27-25(31)23-14-19-6-3-4-9-22(19)32-23/h3-16H,1-2H3,(H,27,31)(H2,28,29,30,33)
InChIKeyFAPGNOBQINMRPY-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.94
Rot. Bonds5

About N-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide

N-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 17103113) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
PubChem CID17103113
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC NameN-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)cc1
InChIInChI=1S/C26H23N3O3S/c1-16(2)17-10-12-18(13-11-17)24(30)29-26(33)28-21-8-5-7-20(15-21)27-25(31)23-14-19-6-3-4-9-22(19)32-23/h3-16H,1-2H3,(H,27,31)(H2,28,29,30,33)
InChIKeyFAPGNOBQINMRPY-UHFFFAOYSA-N
XLogP5.94
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112130
N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 883458
N-[3-[(2-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112122
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 22775944
N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17315615
N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17314567
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride
CID 88531052
N-[3-[(3-chlorobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 1136389
phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
CID 21041865
N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17231715

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (CID 17103113) is N-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is CC(C)c1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cc4ccccc4o3)c2)cc1.
What is the InChIKey of N-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is FAPGNOBQINMRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-16(2)17-10-12-18(13-11-17)24(30)29-26(33)28-21-8-5-7-20(15-21)27-25(31)23-14-19-6-3-4-9-22(19)32-23/h3-16H,1-2H3,(H,27,31)(H2,28,29,30,33).
What are the key properties of N-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
N-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 5.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17103113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).