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

C18H13ClN4O4S — CID 4540636

IUPAC5-(4-chlorophenyl)-N-[(4-nitroanilino)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)NNc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C18H13ClN4O4S/c19-12-3-1-11(2-4-12)15-9-10-16(27-15)17(24)20-18(28)22-21-13-5-7-14(8-6-13)23(25)26/h1-10,21H,(H2,20,22,24,28)
InChIKeyCKIOCDHLHAPKDS-UHFFFAOYSA-N
MW416.85 g/mol
LogP4.14
Rot. Bonds5

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

5-(4-chlorophenyl)-N-[(4-nitroanilino)carbamothioyl]furan-2-carboxamide (PubChem CID 4540636) has the molecular formula C18H13ClN4O4S and a molecular weight of 416.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(4-nitroanilino)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[(4-nitroanilino)carbamothioyl]furan-2-carboxamide
PubChem CID4540636
Molecular FormulaC18H13ClN4O4S
Molecular Weight416.85 g/mol
Exact Mass416.03
IUPAC Name5-(4-chlorophenyl)-N-[(4-nitroanilino)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)NNc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C18H13ClN4O4S/c19-12-3-1-11(2-4-12)15-9-10-16(27-15)17(24)20-18(28)22-21-13-5-7-14(8-6-13)23(25)26/h1-10,21H,(H2,20,22,24,28)
InChIKeyCKIOCDHLHAPKDS-UHFFFAOYSA-N
XLogP4.14
TPSA109.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.85
LogP ≤ 54.14
H-Bond Donors ≤ 53
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-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide
CID 11495843
5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3567710
5-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 10668776
N-(anilinocarbamothioyl)-5-(4-bromophenyl)furan-2-carboxamide
CID 3897554
N-(3-chlorophenyl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 773409
N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3913723
N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3593536
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115611
5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3801303
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5219209
N,5-bis(4-chlorophenyl)furan-2-carboxamide
CID 781867

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(4-nitroanilino)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[(4-nitroanilino)carbamothioyl]furan-2-carboxamide (CID 4540636) is 5-(4-chlorophenyl)-N-[(4-nitroanilino)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[(4-nitroanilino)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[(4-nitroanilino)carbamothioyl]furan-2-carboxamide is O=C(NC(=S)NNc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[(4-nitroanilino)carbamothioyl]furan-2-carboxamide?
The InChIKey is CKIOCDHLHAPKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4S/c19-12-3-1-11(2-4-12)15-9-10-16(27-15)17(24)20-18(28)22-21-13-5-7-14(8-6-13)23(25)26/h1-10,21H,(H2,20,22,24,28).
What are the key properties of 5-(4-chlorophenyl)-N-[(4-nitroanilino)carbamothioyl]furan-2-carboxamide?
5-(4-chlorophenyl)-N-[(4-nitroanilino)carbamothioyl]furan-2-carboxamide has a molecular weight of 416.85 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[(4-nitroanilino)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 4540636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).