N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide

C24H25N5O4S — CID 17116419

IUPACN-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESCCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1
InChIInChI=1S/C24H25N5O4S/c1-2-27-13-15-28(16-14-27)18-9-7-17(8-10-18)25-24(34)26-23(30)22-12-11-21(33-22)19-5-3-4-6-20(19)29(31)32/h3-12H,2,13-16H2,1H3,(H2,25,26,30,34)
InChIKeyHARVGGHGKZCGPX-UHFFFAOYSA-N
MW479.56 g/mol
LogP4.12
Rot. Bonds6

About N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide

N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 17116419) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
PubChem CID17116419
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC NameN-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESCCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1
InChIInChI=1S/C24H25N5O4S/c1-2-27-13-15-28(16-14-27)18-9-7-17(8-10-18)25-24(34)26-23(30)22-12-11-21(33-22)19-5-3-4-6-20(19)29(31)32/h3-12H,2,13-16H2,1H3,(H2,25,26,30,34)
InChIKeyHARVGGHGKZCGPX-UHFFFAOYSA-N
XLogP4.12
TPSA103.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17318331
N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17334534
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17116425
N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17118246
N-[[4-(2-methylpiperidin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17110266
N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 22777361
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 4211299
5-(2-nitrophenyl)-N-[[3-(pentanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17109713
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 1254503
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17116424
5-(2-nitrophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17358253
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 3906936

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 17116419) is N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1.
What is the InChIKey of N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The InChIKey is HARVGGHGKZCGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-2-27-13-15-28(16-14-27)18-9-7-17(8-10-18)25-24(34)26-23(30)22-12-11-21(33-22)19-5-3-4-6-20(19)29(31)32/h3-12H,2,13-16H2,1H3,(H2,25,26,30,34).
What are the key properties of N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17116419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).