N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide

C22H15N3O5S — CID 3912520

IUPACN-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc2cc(O)ccc12)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C22H15N3O5S/c26-14-8-9-15-13(12-14)4-3-6-17(15)23-22(31)24-21(27)20-11-10-19(30-20)16-5-1-2-7-18(16)25(28)29/h1-12,26H,(H2,23,24,27,31)
InChIKeyHSWOMJDHMDVEOA-UHFFFAOYSA-N
MW433.45 g/mol
LogP4.84
Rot. Bonds4

About N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide

N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 3912520) has the molecular formula C22H15N3O5S and a molecular weight of 433.45 g/mol. Its IUPAC name is N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
PubChem CID3912520
Molecular FormulaC22H15N3O5S
Molecular Weight433.45 g/mol
Exact Mass433.07
IUPAC NameN-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc2cc(O)ccc12)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C22H15N3O5S/c26-14-8-9-15-13(12-14)4-3-6-17(15)23-22(31)24-21(27)20-11-10-19(30-20)16-5-1-2-7-18(16)25(28)29/h1-12,26H,(H2,23,24,27,31)
InChIKeyHSWOMJDHMDVEOA-UHFFFAOYSA-N
XLogP4.84
TPSA117.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 54.84
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

5-(4-chlorophenyl)-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 4262761
N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 22778434
5-(2-nitrophenyl)-N-[(2,4,6-tribromophenyl)carbamothioyl]furan-2-carboxamide
CID 15680829
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17104813
5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17109713
N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17113464
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17316306
5-(2-nitrophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115728
N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17115144
5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3668671
N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]thiophene-2-carboxamide
CID 2223320
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 4211299

Frequently Asked Questions

What is the IUPAC name of N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 3912520) is N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1cccc2cc(O)ccc12)c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The InChIKey is HSWOMJDHMDVEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O5S/c26-14-8-9-15-13(12-14)4-3-6-17(15)23-22(31)24-21(27)20-11-10-19(30-20)16-5-1-2-7-18(16)25(28)29/h1-12,26H,(H2,23,24,27,31).
What are the key properties of N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 433.45 g/mol, XLogP of 4.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 3912520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).