4-(2-cyanoethyl)-N-prop-2-enylpiperazine-1-carbothioamide

C11H18N4S — CID 54788486

IUPAC4-(2-cyanoethyl)-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(CCC#N)CC1
InChIInChI=1S/C11H18N4S/c1-2-5-13-11(16)15-9-7-14(8-10-15)6-3-4-12/h2H,1,3,5-10H2,(H,13,16)
InChIKeyJHVOEHQHLMLXAY-UHFFFAOYSA-N
MW238.36 g/mol
LogP0.58
Rot. Bonds4

About 4-(2-cyanoethyl)-N-prop-2-enylpiperazine-1-carbothioamide

4-(2-cyanoethyl)-N-prop-2-enylpiperazine-1-carbothioamide (PubChem CID 54788486) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 4-(2-cyanoethyl)-N-prop-2-enylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-cyanoethyl)-N-prop-2-enylpiperazine-1-carbothioamide
PubChem CID54788486
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name4-(2-cyanoethyl)-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(CCC#N)CC1
InChIInChI=1S/C11H18N4S/c1-2-5-13-11(16)15-9-7-14(8-10-15)6-3-4-12/h2H,1,3,5-10H2,(H,13,16)
InChIKeyJHVOEHQHLMLXAY-UHFFFAOYSA-N
XLogP0.58
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 50.58
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'}

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Related Compounds

4-oxo-N-prop-2-enylpiperidine-1-carbothioamide
CID 130628814
4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide
CID 8726052
N-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
CID 3766058
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 54788282
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-cyclohexylpropanamide
CID 54788383
2-methyl-1-N,4-N-bis(prop-2-enyl)piperazine-1,4-dicarbothioamide
CID 20788463
1-(piperidine-1-carbothioylamino)-3-prop-2-enylthiourea
CID 4117717
4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide
CID 9098031
4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanehydrazide
CID 4740709
3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile
CID 115347860
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide
CID 54788326
4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide
CID 19654179

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethyl)-N-prop-2-enylpiperazine-1-carbothioamide?
The IUPAC name of 4-(2-cyanoethyl)-N-prop-2-enylpiperazine-1-carbothioamide (CID 54788486) is 4-(2-cyanoethyl)-N-prop-2-enylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-cyanoethyl)-N-prop-2-enylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(2-cyanoethyl)-N-prop-2-enylpiperazine-1-carbothioamide is C=CCNC(=S)N1CCN(CCC#N)CC1.
What is the InChIKey of 4-(2-cyanoethyl)-N-prop-2-enylpiperazine-1-carbothioamide?
The InChIKey is JHVOEHQHLMLXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-2-5-13-11(16)15-9-7-14(8-10-15)6-3-4-12/h2H,1,3,5-10H2,(H,13,16).
What are the key properties of 4-(2-cyanoethyl)-N-prop-2-enylpiperazine-1-carbothioamide?
4-(2-cyanoethyl)-N-prop-2-enylpiperazine-1-carbothioamide has a molecular weight of 238.36 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethyl)-N-prop-2-enylpiperazine-1-carbothioamide is sourced from PubChem (CID 54788486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).