5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide

C15H23ClN4S — CID 62890191

IUPAC5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide
SMILESCN(C)CCN1CCN(c2ccc(Cl)cc2C(N)=S)CC1
InChIInChI=1S/C15H23ClN4S/c1-18(2)5-6-19-7-9-20(10-8-19)14-4-3-12(16)11-13(14)15(17)21/h3-4,11H,5-10H2,1-2H3,(H2,17,21)
InChIKeyICLSHHNZQVFYBW-UHFFFAOYSA-N
MW326.90 g/mol
LogP1.66
Rot. Bonds5

About 5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide

5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide (PubChem CID 62890191) has the molecular formula C15H23ClN4S and a molecular weight of 326.90 g/mol. Its IUPAC name is 5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide
PubChem CID62890191
Molecular FormulaC15H23ClN4S
Molecular Weight326.90 g/mol
Exact Mass326.13
IUPAC Name5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide
SMILESCN(C)CCN1CCN(c2ccc(Cl)cc2C(N)=S)CC1
InChIInChI=1S/C15H23ClN4S/c1-18(2)5-6-19-7-9-20(10-8-19)14-4-3-12(16)11-13(14)15(17)21/h3-4,11H,5-10H2,1-2H3,(H2,17,21)
InChIKeyICLSHHNZQVFYBW-UHFFFAOYSA-N
XLogP1.66
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.90
LogP ≤ 51.66
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 5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide (CID 62890191) is 5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide is CN(C)CCN1CCN(c2ccc(Cl)cc2C(N)=S)CC1.
What is the InChIKey of 5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide?
The InChIKey is ICLSHHNZQVFYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4S/c1-18(2)5-6-19-7-9-20(10-8-19)14-4-3-12(16)11-13(14)15(17)21/h3-4,11H,5-10H2,1-2H3,(H2,17,21).
What are the key properties of 5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide?
5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide has a molecular weight of 326.90 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 62890191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).