N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

C18H11ClN4O6S — CID 5219209

IUPACN-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C18H11ClN4O6S/c19-13-5-4-11(9-14(13)23(27)28)20-18(30)21-17(24)16-7-6-15(29-16)10-2-1-3-12(8-10)22(25)26/h1-9H,(H2,20,21,24,30)
InChIKeyVGADHGMVAFXXSA-UHFFFAOYSA-N
MW446.83 g/mol
LogP4.54
Rot. Bonds5

About N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 5219209) has the molecular formula C18H11ClN4O6S and a molecular weight of 446.83 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID5219209
Molecular FormulaC18H11ClN4O6S
Molecular Weight446.83 g/mol
Exact Mass446.01
IUPAC NameN-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C18H11ClN4O6S/c19-13-5-4-11(9-14(13)23(27)28)20-18(30)21-17(24)16-7-6-15(29-16)10-2-1-3-12(8-10)22(25)26/h1-9H,(H2,20,21,24,30)
InChIKeyVGADHGMVAFXXSA-UHFFFAOYSA-N
XLogP4.54
TPSA140.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.83
LogP ≤ 54.54
H-Bond Donors ≤ 52
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-chloro-4-methylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5174614
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3854248
5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide
CID 5028502
N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3593536
N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 4602056
N-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3540948
5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3567710
5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115620
N-[[3-(furan-2-carbonylamino)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 4042858
dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 3530867
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5019209
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476047

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 5219209) is N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is VGADHGMVAFXXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O6S/c19-13-5-4-11(9-14(13)23(27)28)20-18(30)21-17(24)16-7-6-15(29-16)10-2-1-3-12(8-10)22(25)26/h1-9H,(H2,20,21,24,30).
What are the key properties of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 446.83 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 5219209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).