4-(2-aminoethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide

C13H20N4OS — CID 108886367

IUPAC4-(2-aminoethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide
SMILESNCCN1CCN(C(=O)Nc2ccccc2S)CC1
InChIInChI=1S/C13H20N4OS/c14-5-6-16-7-9-17(10-8-16)13(18)15-11-3-1-2-4-12(11)19/h1-4,19H,5-10,14H2,(H,15,18)
InChIKeyQVSUTIPSSNLPDP-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.08
Rot. Bonds3

About 4-(2-aminoethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide

4-(2-aminoethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide (PubChem CID 108886367) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-aminoethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide
PubChem CID108886367
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name4-(2-aminoethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide
SMILESNCCN1CCN(C(=O)Nc2ccccc2S)CC1
InChIInChI=1S/C13H20N4OS/c14-5-6-16-7-9-17(10-8-16)13(18)15-11-3-1-2-4-12(11)19/h1-4,19H,5-10,14H2,(H,15,18)
InChIKeyQVSUTIPSSNLPDP-UHFFFAOYSA-N
XLogP1.08
TPSA61.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2-sulfanylanilino)oxymethyl]-N-(2-sulfanylphenyl)piperazine-1-carboxamide
CID 18336605
4-(2-aminoethyl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 43252394
4-(2-aminoethyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 43252398
4-(2-aminoethyl)-N-(4-bromophenyl)piperazine-1-carboxamide
CID 108869241
4-(1,3-benzodioxol-5-ylmethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide
CID 108886536
N-(2-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]piperazine-1-carboxamide
CID 113109911
2-[4-(2-aminoethyl)piperazin-1-yl]-2-oxo-N-(2-phenylsulfanylphenyl)acetamide
CID 108515107
4-(2-aminoethyl)-N-[4-(methanesulfonamido)phenyl]piperazine-1-carboxamide
CID 108875241
4-(2-aminoethyl)-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 108894759
N-(2-fluorophenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110111
4-[2-(dimethylamino)ethyl]-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113105696
4-butyl-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17185767

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2-aminoethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide (CID 108886367) is 4-(2-aminoethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-aminoethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2-aminoethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide is NCCN1CCN(C(=O)Nc2ccccc2S)CC1.
What is the InChIKey of 4-(2-aminoethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide?
The InChIKey is QVSUTIPSSNLPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c14-5-6-16-7-9-17(10-8-16)13(18)15-11-3-1-2-4-12(11)19/h1-4,19H,5-10,14H2,(H,15,18).
What are the key properties of 4-(2-aminoethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide?
4-(2-aminoethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide has a molecular weight of 280.40 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 108886367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).