4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide

C15H23FN4S — CID 62890022

IUPAC4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide
SMILESCN(C)CCN1CCN(c2ccc(C(N)=S)cc2F)CC1
InChIInChI=1S/C15H23FN4S/c1-18(2)5-6-19-7-9-20(10-8-19)14-4-3-12(15(17)21)11-13(14)16/h3-4,11H,5-10H2,1-2H3,(H2,17,21)
InChIKeyGTMLHXRBQJKBOE-UHFFFAOYSA-N
MW310.44 g/mol
LogP1.14
Rot. Bonds5

About 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide

4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide (PubChem CID 62890022) has the molecular formula C15H23FN4S and a molecular weight of 310.44 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide
PubChem CID62890022
Molecular FormulaC15H23FN4S
Molecular Weight310.44 g/mol
Exact Mass310.16
IUPAC Name4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide
SMILESCN(C)CCN1CCN(c2ccc(C(N)=S)cc2F)CC1
InChIInChI=1S/C15H23FN4S/c1-18(2)5-6-19-7-9-20(10-8-19)14-4-3-12(15(17)21)11-13(14)16/h3-4,11H,5-10H2,1-2H3,(H2,17,21)
InChIKeyGTMLHXRBQJKBOE-UHFFFAOYSA-N
XLogP1.14
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide
CID 43657971
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline
CID 62885742
3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
CID 107223116
5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide
CID 62890191
3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657662
N'-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorophenyl]-N-hydroxymethanimidamide
CID 58861072
3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 63087443
2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 23540092
3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 82804418
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 68631280
2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-fluoro-4-methylaniline
CID 103590336
4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 113417510

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide (CID 62890022) is 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide is CN(C)CCN1CCN(c2ccc(C(N)=S)cc2F)CC1.
What is the InChIKey of 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide?
The InChIKey is GTMLHXRBQJKBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN4S/c1-18(2)5-6-19-7-9-20(10-8-19)14-4-3-12(15(17)21)11-13(14)16/h3-4,11H,5-10H2,1-2H3,(H2,17,21).
What are the key properties of 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide?
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide has a molecular weight of 310.44 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 62890022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).