N-[4-methoxy-3-[(2-nitrobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide

C20H16N4O6S — CID 2231983

IUPACN-[4-methoxy-3-[(2-nitrobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
SMILESCOc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H16N4O6S/c1-29-16-9-8-12(21-19(26)17-7-4-10-30-17)11-14(16)22-20(31)23-18(25)13-5-2-3-6-15(13)24(27)28/h2-11H,1H3,(H,21,26)(H2,22,23,25,31)
InChIKeyXUGPIUBKWWYHDL-UHFFFAOYSA-N
MW440.44 g/mol
LogP3.58
Rot. Bonds6

About N-[4-methoxy-3-[(2-nitrobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide

N-[4-methoxy-3-[(2-nitrobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide (PubChem CID 2231983) has the molecular formula C20H16N4O6S and a molecular weight of 440.44 g/mol. Its IUPAC name is N-[4-methoxy-3-[(2-nitrobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-methoxy-3-[(2-nitrobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
PubChem CID2231983
Molecular FormulaC20H16N4O6S
Molecular Weight440.44 g/mol
Exact Mass440.08
IUPAC NameN-[4-methoxy-3-[(2-nitrobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
SMILESCOc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H16N4O6S/c1-29-16-9-8-12(21-19(26)17-7-4-10-30-17)11-14(16)22-20(31)23-18(25)13-5-2-3-6-15(13)24(27)28/h2-11H,1H3,(H,21,26)(H2,22,23,25,31)
InChIKeyXUGPIUBKWWYHDL-UHFFFAOYSA-N
XLogP3.58
TPSA135.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 4261831
N-[3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3913489
N-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 5091898
N-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3676209
5-(2,4-dichlorophenyl)-N-[[5-(furan-2-carbonylamino)-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide
CID 3447887
N-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 17109707
N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide
CID 17100410
N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3934658
N-[4-methoxy-3-[(4-methylbenzoyl)amino]phenyl]furan-2-carboxamide
CID 655668
N-[2-[(4-methyl-3-nitrophenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 39887582
N-[4-methoxy-3-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]phenyl]furan-2-carboxamide
CID 3968400
N-(3-hydroxy-4-methoxyphenyl)furan-2-carboxamide
CID 56690057

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-[(2-nitrobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-methoxy-3-[(2-nitrobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide (CID 2231983) is N-[4-methoxy-3-[(2-nitrobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-methoxy-3-[(2-nitrobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-methoxy-3-[(2-nitrobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide is COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[4-methoxy-3-[(2-nitrobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide?
The InChIKey is XUGPIUBKWWYHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O6S/c1-29-16-9-8-12(21-19(26)17-7-4-10-30-17)11-14(16)22-20(31)23-18(25)13-5-2-3-6-15(13)24(27)28/h2-11H,1H3,(H,21,26)(H2,22,23,25,31).
What are the key properties of N-[4-methoxy-3-[(2-nitrobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide?
N-[4-methoxy-3-[(2-nitrobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide has a molecular weight of 440.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-[(2-nitrobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 2231983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).