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

C18H12ClN3O4S — CID 10668776

IUPAC5-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C18H12ClN3O4S/c19-14-4-2-1-3-13(14)15-9-10-16(26-15)17(23)21-18(27)20-11-5-7-12(8-6-11)22(24)25/h1-10H,(H2,20,21,23,27)
InChIKeySDECFVVCMXMIRC-UHFFFAOYSA-N
MW401.83 g/mol
LogP4.64
Rot. Bonds4

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

5-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 10668776) has the molecular formula C18H12ClN3O4S and a molecular weight of 401.83 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide
PubChem CID10668776
Molecular FormulaC18H12ClN3O4S
Molecular Weight401.83 g/mol
Exact Mass401.02
IUPAC Name5-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C18H12ClN3O4S/c19-14-4-2-1-3-13(14)15-9-10-16(26-15)17(23)21-18(27)20-11-5-7-12(8-6-11)22(24)25/h1-10H,(H2,20,21,23,27)
InChIKeySDECFVVCMXMIRC-UHFFFAOYSA-N
XLogP4.64
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-(2,3-dichlorophenyl)-N-(4-nitrophenyl)furan-2-carboxamide
CID 2914733
5-(2-chlorophenyl)-N-(3-nitrophenyl)furan-2-carboxamide
CID 945636
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-[(4-acetylphenyl)carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 1395394
5-(2-chlorophenyl)-N-(2-nitrophenyl)furan-2-carboxamide
CID 2946540
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
N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3593536
5-(4-chlorophenyl)-N-[(4-nitroanilino)carbamothioyl]furan-2-carboxamide
CID 4540636
5-(2,3-dichlorophenyl)-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 1396155
5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide
CID 5028502

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide (CID 10668776) is 5-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2Cl)o1.
What is the InChIKey of 5-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is SDECFVVCMXMIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O4S/c19-14-4-2-1-3-13(14)15-9-10-16(26-15)17(23)21-18(27)20-11-5-7-12(8-6-11)22(24)25/h1-10H,(H2,20,21,23,27).
What are the key properties of 5-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide?
5-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 401.83 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 10668776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).