4-[4-(methylamino)phenyl]sulfanylpiperazine-1-carbaldehyde

C12H17N3OS — CID 145287441

IUPAC4-[4-(methylamino)phenyl]sulfanylpiperazine-1-carbaldehyde
SMILESCNc1ccc(SN2CCN(C=O)CC2)cc1
InChIInChI=1S/C12H17N3OS/c1-13-11-2-4-12(5-3-11)17-15-8-6-14(10-16)7-9-15/h2-5,10,13H,6-9H2,1H3
InChIKeyDHBMSVZSBRQRNF-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.51
Rot. Bonds4

About 4-[4-(methylamino)phenyl]sulfanylpiperazine-1-carbaldehyde

4-[4-(methylamino)phenyl]sulfanylpiperazine-1-carbaldehyde (PubChem CID 145287441) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-[4-(methylamino)phenyl]sulfanylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(methylamino)phenyl]sulfanylpiperazine-1-carbaldehyde
PubChem CID145287441
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name4-[4-(methylamino)phenyl]sulfanylpiperazine-1-carbaldehyde
SMILESCNc1ccc(SN2CCN(C=O)CC2)cc1
InChIInChI=1S/C12H17N3OS/c1-13-11-2-4-12(5-3-11)17-15-8-6-14(10-16)7-9-15/h2-5,10,13H,6-9H2,1H3
InChIKeyDHBMSVZSBRQRNF-UHFFFAOYSA-N
XLogP1.51
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylamino)phenyl]sulfanylpiperazine-1-carbaldehyde?
The IUPAC name of 4-[4-(methylamino)phenyl]sulfanylpiperazine-1-carbaldehyde (CID 145287441) is 4-[4-(methylamino)phenyl]sulfanylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-(methylamino)phenyl]sulfanylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-(methylamino)phenyl]sulfanylpiperazine-1-carbaldehyde is CNc1ccc(SN2CCN(C=O)CC2)cc1.
What is the InChIKey of 4-[4-(methylamino)phenyl]sulfanylpiperazine-1-carbaldehyde?
The InChIKey is DHBMSVZSBRQRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-13-11-2-4-12(5-3-11)17-15-8-6-14(10-16)7-9-15/h2-5,10,13H,6-9H2,1H3.
What are the key properties of 4-[4-(methylamino)phenyl]sulfanylpiperazine-1-carbaldehyde?
4-[4-(methylamino)phenyl]sulfanylpiperazine-1-carbaldehyde has a molecular weight of 251.35 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)phenyl]sulfanylpiperazine-1-carbaldehyde is sourced from PubChem (CID 145287441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).