N-(furan-2-ylmethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide

C16H18N4O5S2 — CID 1245803

IUPACN-(furan-2-ylmethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccco3)CC2)cc1
InChIInChI=1S/C16H18N4O5S2/c21-20(22)13-3-5-15(6-4-13)27(23,24)19-9-7-18(8-10-19)16(26)17-12-14-2-1-11-25-14/h1-6,11H,7-10,12H2,(H,17,26)
InChIKeySGDUHYGYHKQUQJ-UHFFFAOYSA-N
MW410.48 g/mol
LogP1.57
Rot. Bonds5

About N-(furan-2-ylmethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide

N-(furan-2-ylmethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 1245803) has the molecular formula C16H18N4O5S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID1245803
Molecular FormulaC16H18N4O5S2
Molecular Weight410.48 g/mol
Exact Mass410.07
IUPAC NameN-(furan-2-ylmethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccco3)CC2)cc1
InChIInChI=1S/C16H18N4O5S2/c21-20(22)13-3-5-15(6-4-13)27(23,24)19-9-7-18(8-10-19)16(26)17-12-14-2-1-11-25-14/h1-6,11H,7-10,12H2,(H,17,26)
InChIKeySGDUHYGYHKQUQJ-UHFFFAOYSA-N
XLogP1.57
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.57
H-Bond Donors ≤ 51
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'}

Analyze N-(furan-2-ylmethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide (CID 1245803) is N-(furan-2-ylmethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccco3)CC2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is SGDUHYGYHKQUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S2/c21-20(22)13-3-5-15(6-4-13)27(23,24)19-9-7-18(8-10-19)16(26)17-12-14-2-1-11-25-14/h1-6,11H,7-10,12H2,(H,17,26).
What are the key properties of N-(furan-2-ylmethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide?
N-(furan-2-ylmethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 410.48 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 1245803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).