4-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide

C16H18ClN3O3S2 — CID 1295876

IUPAC4-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)NCc2ccco2)CC1
InChIInChI=1S/C16H18ClN3O3S2/c17-13-3-5-15(6-4-13)25(21,22)20-9-7-19(8-10-20)16(24)18-12-14-2-1-11-23-14/h1-6,11H,7-10,12H2,(H,18,24)
InChIKeyXWLQYIAABSEIQV-UHFFFAOYSA-N
MW399.93 g/mol
LogP2.31
Rot. Bonds4

About 4-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide

4-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 1295876) has the molecular formula C16H18ClN3O3S2 and a molecular weight of 399.93 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID1295876
Molecular FormulaC16H18ClN3O3S2
Molecular Weight399.93 g/mol
Exact Mass399.05
IUPAC Name4-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)NCc2ccco2)CC1
InChIInChI=1S/C16H18ClN3O3S2/c17-13-3-5-15(6-4-13)25(21,22)20-9-7-19(8-10-20)16(24)18-12-14-2-1-11-23-14/h1-6,11H,7-10,12H2,(H,18,24)
InChIKeyXWLQYIAABSEIQV-UHFFFAOYSA-N
XLogP2.31
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 52.31
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 4-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide (CID 1295876) is 4-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide is O=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)NCc2ccco2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is XWLQYIAABSEIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S2/c17-13-3-5-15(6-4-13)25(21,22)20-9-7-19(8-10-20)16(24)18-12-14-2-1-11-23-14/h1-6,11H,7-10,12H2,(H,18,24).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide?
4-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 399.93 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-N-(furan-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1295876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).