4-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide

C12H18ClN3O3S3 — CID 7943589

IUPAC4-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C12H18ClN3O3S3/c1-19-9-4-14-12(20)15-5-7-16(8-6-15)22(17,18)11-3-2-10(13)21-11/h2-3H,4-9H2,1H3,(H,14,20)
InChIKeyBOWQHTIGVISJNO-UHFFFAOYSA-N
MW383.95 g/mol
LogP1.23
Rot. Bonds5

About 4-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide

4-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide (PubChem CID 7943589) has the molecular formula C12H18ClN3O3S3 and a molecular weight of 383.95 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
PubChem CID7943589
Molecular FormulaC12H18ClN3O3S3
Molecular Weight383.95 g/mol
Exact Mass383.02
IUPAC Name4-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C12H18ClN3O3S3/c1-19-9-4-14-12(20)15-5-7-16(8-6-15)22(17,18)11-3-2-10(13)21-11/h2-3H,4-9H2,1H3,(H,14,20)
InChIKeyBOWQHTIGVISJNO-UHFFFAOYSA-N
XLogP1.23
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.95
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide (CID 7943589) is 4-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide is COCCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The InChIKey is BOWQHTIGVISJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3S3/c1-19-9-4-14-12(20)15-5-7-16(8-6-15)22(17,18)11-3-2-10(13)21-11/h2-3H,4-9H2,1H3,(H,14,20).
What are the key properties of 4-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide?
4-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide has a molecular weight of 383.95 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 7943589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).