N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide

C30H23N3O4S — CID 17314567

IUPACN-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C30H23N3O4S/c34-28(22-11-6-14-25(16-22)36-19-20-8-2-1-3-9-20)33-30(38)32-24-13-7-12-23(18-24)31-29(35)27-17-21-10-4-5-15-26(21)37-27/h1-18H,19H2,(H,31,35)(H2,32,33,34,38)
InChIKeyRBRCJECQWZNICI-UHFFFAOYSA-N
MW521.60 g/mol
LogP6.39
Rot. Bonds7

About N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide

N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 17314567) has the molecular formula C30H23N3O4S and a molecular weight of 521.60 g/mol. Its IUPAC name is N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
PubChem CID17314567
Molecular FormulaC30H23N3O4S
Molecular Weight521.60 g/mol
Exact Mass521.14
IUPAC NameN-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C30H23N3O4S/c34-28(22-11-6-14-25(16-22)36-19-20-8-2-1-3-9-20)33-30(38)32-24-13-7-12-23(18-24)31-29(35)27-17-21-10-4-5-15-26(21)37-27/h1-18H,19H2,(H,31,35)(H2,32,33,34,38)
InChIKeyRBRCJECQWZNICI-UHFFFAOYSA-N
XLogP6.39
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 56.39
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

N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide
CID 22775965
N-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112130
3-phenylmethoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779899
5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 21041804
N-[(3-benzamidophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17113536
phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
CID 21041865
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
N-[2-methyl-4-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112248
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17316029
N-[2-methoxy-4-[(3-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 1337055
methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368
N-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17103113

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (CID 17314567) is N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is O=C(NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is RBRCJECQWZNICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O4S/c34-28(22-11-6-14-25(16-22)36-19-20-8-2-1-3-9-20)33-30(38)32-24-13-7-12-23(18-24)31-29(35)27-17-21-10-4-5-15-26(21)37-27/h1-18H,19H2,(H,31,35)(H2,32,33,34,38).
What are the key properties of N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 521.60 g/mol, XLogP of 6.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17314567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).