4-(propylamino)piperidine-1-carbothioic S-acid

C9H18N2OS — CID 143221289

IUPAC4-(propylamino)piperidine-1-carbothioic S-acid
SMILESCCCNC1CCN(C(=O)S)CC1
InChIInChI=1S/C9H18N2OS/c1-2-5-10-8-3-6-11(7-4-8)9(12)13/h8,10H,2-7H2,1H3,(H,12,13)
InChIKeyPFIDSLVSUJJOFP-UHFFFAOYSA-N
MW202.32 g/mol
LogP1.50
Rot. Bonds3

About 4-(propylamino)piperidine-1-carbothioic S-acid

4-(propylamino)piperidine-1-carbothioic S-acid (PubChem CID 143221289) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 4-(propylamino)piperidine-1-carbothioic S-acid.

Molecular Properties

Compound Name4-(propylamino)piperidine-1-carbothioic S-acid
PubChem CID143221289
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name4-(propylamino)piperidine-1-carbothioic S-acid
SMILESCCCNC1CCN(C(=O)S)CC1
InChIInChI=1S/C9H18N2OS/c1-2-5-10-8-3-6-11(7-4-8)9(12)13/h8,10H,2-7H2,1H3,(H,12,13)
InChIKeyPFIDSLVSUJJOFP-UHFFFAOYSA-N
XLogP1.50
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(propylamino)piperidine-1-carbothioic S-acid?
The IUPAC name of 4-(propylamino)piperidine-1-carbothioic S-acid (CID 143221289) is 4-(propylamino)piperidine-1-carbothioic S-acid.
What is the SMILES notation for 4-(propylamino)piperidine-1-carbothioic S-acid?
The canonical SMILES for 4-(propylamino)piperidine-1-carbothioic S-acid is CCCNC1CCN(C(=O)S)CC1.
What is the InChIKey of 4-(propylamino)piperidine-1-carbothioic S-acid?
The InChIKey is PFIDSLVSUJJOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-2-5-10-8-3-6-11(7-4-8)9(12)13/h8,10H,2-7H2,1H3,(H,12,13).
What are the key properties of 4-(propylamino)piperidine-1-carbothioic S-acid?
4-(propylamino)piperidine-1-carbothioic S-acid has a molecular weight of 202.32 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propylamino)piperidine-1-carbothioic S-acid is sourced from PubChem (CID 143221289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).