N-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide

C16H9Cl2N5O4S — CID 11495843

IUPACN-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1nc(Cl)cc(Cl)n1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H9Cl2N5O4S/c17-12-7-13(18)20-15(19-12)22-16(28)21-14(24)11-6-5-10(27-11)8-1-3-9(4-2-8)23(25)26/h1-7H,(H2,19,20,21,22,24,28)
InChIKeyHGZUYHXMZAQXGS-UHFFFAOYSA-N
MW438.25 g/mol
LogP4.08
Rot. Bonds4

About N-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide

N-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide (PubChem CID 11495843) has the molecular formula C16H9Cl2N5O4S and a molecular weight of 438.25 g/mol. Its IUPAC name is N-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide
PubChem CID11495843
Molecular FormulaC16H9Cl2N5O4S
Molecular Weight438.25 g/mol
Exact Mass436.98
IUPAC NameN-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1nc(Cl)cc(Cl)n1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H9Cl2N5O4S/c17-12-7-13(18)20-15(19-12)22-16(28)21-14(24)11-6-5-10(27-11)8-1-3-9(4-2-8)23(25)26/h1-7H,(H2,19,20,21,22,24,28)
InChIKeyHGZUYHXMZAQXGS-UHFFFAOYSA-N
XLogP4.08
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.25
LogP ≤ 54.08
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

5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3567710
5-(4-chlorophenyl)-N-[(4-nitroanilino)carbamothioyl]furan-2-carboxamide
CID 4540636
5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 17103821
N-(3-chlorophenyl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 773409
5-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 10668776
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3854248
N-(2-chloro-5-nitrophenyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 23819573
N-[(4-chloro-6-methylpyrimidin-2-yl)carbamothioyl]-5-(2-chlorophenyl)furan-2-carboxamide
CID 11654388
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5219209
N-[(3-chloro-4-methylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5174614
5-(4-nitrophenyl)furan-2-carbothioamide
CID 82118862
N-(3-benzamidophenyl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 3127976

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide (CID 11495843) is N-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1nc(Cl)cc(Cl)n1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of N-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide?
The InChIKey is HGZUYHXMZAQXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N5O4S/c17-12-7-13(18)20-15(19-12)22-16(28)21-14(24)11-6-5-10(27-11)8-1-3-9(4-2-8)23(25)26/h1-7H,(H2,19,20,21,22,24,28).
What are the key properties of N-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide?
N-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide has a molecular weight of 438.25 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 11495843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).