4-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide

C14H17Cl2N3O2S2 — CID 8745410

IUPAC4-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C14H17Cl2N3O2S2/c1-2-5-17-14(22)18-6-8-19(9-7-18)23(20,21)13-10-11(15)3-4-12(13)16/h2-4,10H,1,5-9H2,(H,17,22)
InChIKeyGFHNBYZRSLOXGK-UHFFFAOYSA-N
MW394.35 g/mol
LogP2.36
Rot. Bonds4

About 4-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide

4-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide (PubChem CID 8745410) has the molecular formula C14H17Cl2N3O2S2 and a molecular weight of 394.35 g/mol. Its IUPAC name is 4-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
PubChem CID8745410
Molecular FormulaC14H17Cl2N3O2S2
Molecular Weight394.35 g/mol
Exact Mass393.01
IUPAC Name4-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C14H17Cl2N3O2S2/c1-2-5-17-14(22)18-6-8-19(9-7-18)23(20,21)13-10-11(15)3-4-12(13)16/h2-4,10H,1,5-9H2,(H,17,22)
InChIKeyGFHNBYZRSLOXGK-UHFFFAOYSA-N
XLogP2.36
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperazine-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 4-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide?
The IUPAC name of 4-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide (CID 8745410) is 4-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide is C=CCNC(=S)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 4-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide?
The InChIKey is GFHNBYZRSLOXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O2S2/c1-2-5-17-14(22)18-6-8-19(9-7-18)23(20,21)13-10-11(15)3-4-12(13)16/h2-4,10H,1,5-9H2,(H,17,22).
What are the key properties of 4-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide?
4-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide has a molecular weight of 394.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenyl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide is sourced from PubChem (CID 8745410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).