N-(furan-2-ylmethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide

C19H25N3O3S2 — CID 2441538

IUPACN-(furan-2-ylmethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccco3)CC2)cc1
InChIInChI=1S/C19H25N3O3S2/c1-15(2)16-5-7-18(8-6-16)27(23,24)22-11-9-21(10-12-22)19(26)20-14-17-4-3-13-25-17/h3-8,13,15H,9-12,14H2,1-2H3,(H,20,26)
InChIKeyZSPFWTUDNCTMNC-UHFFFAOYSA-N
MW407.56 g/mol
LogP2.78
Rot. Bonds5

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

N-(furan-2-ylmethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 2441538) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID2441538
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC NameN-(furan-2-ylmethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccco3)CC2)cc1
InChIInChI=1S/C19H25N3O3S2/c1-15(2)16-5-7-18(8-6-16)27(23,24)22-11-9-21(10-12-22)19(26)20-14-17-4-3-13-25-17/h3-8,13,15H,9-12,14H2,1-2H3,(H,20,26)
InChIKeyZSPFWTUDNCTMNC-UHFFFAOYSA-N
XLogP2.78
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide (CID 2441538) is N-(furan-2-ylmethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide is CC(C)c1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccco3)CC2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is ZSPFWTUDNCTMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-15(2)16-5-7-18(8-6-16)27(23,24)22-11-9-21(10-12-22)19(26)20-14-17-4-3-13-25-17/h3-8,13,15H,9-12,14H2,1-2H3,(H,20,26).
What are the key properties of N-(furan-2-ylmethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide?
N-(furan-2-ylmethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 407.56 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 2441538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).