5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide

C19H13Cl2N3O5S — CID 17103821

IUPAC5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C19H13Cl2N3O5S/c1-28-16-5-3-11(24(26)27)9-14(16)22-19(30)23-18(25)17-7-6-15(29-17)10-2-4-12(20)13(21)8-10/h2-9H,1H3,(H2,22,23,25,30)
InChIKeyMOYUWCVKLGPFNY-UHFFFAOYSA-N
MW466.30 g/mol
LogP5.30
Rot. Bonds5

About 5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide

5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 17103821) has the molecular formula C19H13Cl2N3O5S and a molecular weight of 466.30 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
PubChem CID17103821
Molecular FormulaC19H13Cl2N3O5S
Molecular Weight466.30 g/mol
Exact Mass465.00
IUPAC Name5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C19H13Cl2N3O5S/c1-28-16-5-3-11(24(26)27)9-14(16)22-19(30)23-18(25)17-7-6-15(29-17)10-2-4-12(20)13(21)8-10/h2-9H,1H3,(H2,22,23,25,30)
InChIKeyMOYUWCVKLGPFNY-UHFFFAOYSA-N
XLogP5.30
TPSA106.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.30
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-chloro-5-nitrophenyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 23819573
N-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3511927
2-(3,4-dichlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1,3-oxazole-4-carboxamide
CID 84552904
N-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide
CID 11495843
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 17114368
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17315299
N-(2-methoxy-5-nitrophenyl)-5-nitrofuran-2-carboxamide
CID 5154000
5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3567710
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5219209
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3854248
N-[(3-chloro-4-methylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5174614
1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea
CID 2204576

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide (CID 17103821) is 5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is MOYUWCVKLGPFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O5S/c1-28-16-5-3-11(24(26)27)9-14(16)22-19(30)23-18(25)17-7-6-15(29-17)10-2-4-12(20)13(21)8-10/h2-9H,1H3,(H2,22,23,25,30).
What are the key properties of 5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide?
5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 466.30 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17103821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).