N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide

C22H17N3O4S — CID 17098783

IUPACN-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C22H17N3O4S/c1-13-8-9-15(23-20(26)18-7-4-10-28-18)12-16(13)24-22(30)25-21(27)19-11-14-5-2-3-6-17(14)29-19/h2-12H,1H3,(H,23,26)(H2,24,25,27,30)
InChIKeyFTGKEVGYDZHSNX-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.71
Rot. Bonds4

About N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide

N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 17098783) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID17098783
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC NameN-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C22H17N3O4S/c1-13-8-9-15(23-20(26)18-7-4-10-28-18)12-16(13)24-22(30)25-21(27)19-11-14-5-2-3-6-17(14)29-19/h2-12H,1H3,(H,23,26)(H2,24,25,27,30)
InChIKeyFTGKEVGYDZHSNX-UHFFFAOYSA-N
XLogP4.71
TPSA96.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.71
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-[4-methyl-3-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 17098474
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016910
5-(2,3-dichlorophenyl)-N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 17335701
N-[3-[(2-chloro-5-iodobenzoyl)carbamothioylamino]-4-methylphenyl]furan-2-carboxamide
CID 17313305
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 822277
N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 22779451
3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid
CID 1328431
N-(3,4-dimethylphenyl)furan-2-carboxamide
CID 689600
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 1344884
N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21232936
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731

Frequently Asked Questions

What is the IUPAC name of N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide (CID 17098783) is N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide is Cc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc2ccccc2o1.
What is the InChIKey of N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is FTGKEVGYDZHSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-13-8-9-15(23-20(26)18-7-4-10-28-18)12-16(13)24-22(30)25-21(27)19-11-14-5-2-3-6-17(14)29-19/h2-12H,1H3,(H,23,26)(H2,24,25,27,30).
What are the key properties of N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17098783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).