N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

C18H11Cl2N3O5S — CID 3854248

IUPACN-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C18H11Cl2N3O5S/c19-12-7-10(8-13(20)16(12)24)21-18(29)22-17(25)15-5-4-14(28-15)9-2-1-3-11(6-9)23(26)27/h1-8,24H,(H2,21,22,25,29)
InChIKeyNIKIKEGVNGUOEN-UHFFFAOYSA-N
MW452.28 g/mol
LogP4.99
Rot. Bonds4

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

N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 3854248) has the molecular formula C18H11Cl2N3O5S and a molecular weight of 452.28 g/mol. Its IUPAC name is N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID3854248
Molecular FormulaC18H11Cl2N3O5S
Molecular Weight452.28 g/mol
Exact Mass450.98
IUPAC NameN-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C18H11Cl2N3O5S/c19-12-7-10(8-13(20)16(12)24)21-18(29)22-17(25)15-5-4-14(28-15)9-2-1-3-11(6-9)23(26)27/h1-8,24H,(H2,21,22,25,29)
InChIKeyNIKIKEGVNGUOEN-UHFFFAOYSA-N
XLogP4.99
TPSA117.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.28
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5219209
5-(3-nitrophenyl)-N-[(4-propan-2-ylphenyl)carbamothioyl]furan-2-carboxamide
CID 5028502
dimethyl 5-[[5-(3-nitrophenyl)furan-2-carbonyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 3530867
N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3593536
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
N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 4602056
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5019209
N-(2,5-dichlorophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 1110114

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 3854248) is N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is NIKIKEGVNGUOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N3O5S/c19-12-7-10(8-13(20)16(12)24)21-18(29)22-17(25)15-5-4-14(28-15)9-2-1-3-11(6-9)23(26)27/h1-8,24H,(H2,21,22,25,29).
What are the key properties of N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 452.28 g/mol, XLogP of 4.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 3854248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).