N-[4-[(3,5-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide

C20H19N3O4S — CID 57305477

IUPACN-[4-[(3,5-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide
SMILESCOc1cc(NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc(OC)c1
InChIInChI=1S/C20H19N3O4S/c1-25-16-10-15(11-17(12-16)26-2)23-20(28)22-14-7-5-13(6-8-14)21-19(24)18-4-3-9-27-18/h3-12H,1-2H3,(H,21,24)(H2,22,23,28)
InChIKeyMSSXAOJAGCYNHJ-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.36
Rot. Bonds6

About N-[4-[(3,5-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide

N-[4-[(3,5-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide (PubChem CID 57305477) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[4-[(3,5-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3,5-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide
PubChem CID57305477
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-[4-[(3,5-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide
SMILESCOc1cc(NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc(OC)c1
InChIInChI=1S/C20H19N3O4S/c1-25-16-10-15(11-17(12-16)26-2)23-20(28)22-14-7-5-13(6-8-14)21-19(24)18-4-3-9-27-18/h3-12H,1-2H3,(H,21,24)(H2,22,23,28)
InChIKeyMSSXAOJAGCYNHJ-UHFFFAOYSA-N
XLogP4.36
TPSA84.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.36
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-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 53488888
N-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]furan-2-carboxamide
CID 42014719
N-[4-[(3-methoxybenzoyl)amino]phenyl]furan-2-carboxamide
CID 780805
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-[4-[[3-chloro-5-(dimethylamino)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 57243648
N-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 57081310
N-[4-(methylamino)phenyl]furan-2-carboxamide
CID 63091259
N-[2-[(4-methoxyphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 722971
N-[4-[(4-amino-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 57105287
N-[4-[(2-fluoro-5-methylphenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 53364827
N-[4-[(3-methoxyphenyl)methylcarbamoylamino]phenyl]furan-2-carboxamide
CID 38205484
N-[3-methoxy-5-(tetrazol-1-yl)phenyl]furan-2-carboxamide
CID 4155435

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,5-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[(3,5-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide (CID 57305477) is N-[4-[(3,5-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[(3,5-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[(3,5-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide is COc1cc(NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc(OC)c1.
What is the InChIKey of N-[4-[(3,5-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide?
The InChIKey is MSSXAOJAGCYNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-25-16-10-15(11-17(12-16)26-2)23-20(28)22-14-7-5-13(6-8-14)21-19(24)18-4-3-9-27-18/h3-12H,1-2H3,(H,21,24)(H2,22,23,28).
What are the key properties of N-[4-[(3,5-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide?
N-[4-[(3,5-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,5-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 57305477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).