N-[3-(4-methylpiperazin-1-yl)propyl]thian-3-amine

C13H27N3S — CID 62871590

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]thian-3-amine
SMILESCN1CCN(CCCNC2CCCSC2)CC1
InChIInChI=1S/C13H27N3S/c1-15-7-9-16(10-8-15)6-3-5-14-13-4-2-11-17-12-13/h13-14H,2-12H2,1H3
InChIKeyXDWBHVMVNWAPKZ-UHFFFAOYSA-N
MW257.45 g/mol
LogP1.11
Rot. Bonds5

About N-[3-(4-methylpiperazin-1-yl)propyl]thian-3-amine

N-[3-(4-methylpiperazin-1-yl)propyl]thian-3-amine (PubChem CID 62871590) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]thian-3-amine.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]thian-3-amine
PubChem CID62871590
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]thian-3-amine
SMILESCN1CCN(CCCNC2CCCSC2)CC1
InChIInChI=1S/C13H27N3S/c1-15-7-9-16(10-8-15)6-3-5-14-13-4-2-11-17-12-13/h13-14H,2-12H2,1H3
InChIKeyXDWBHVMVNWAPKZ-UHFFFAOYSA-N
XLogP1.11
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]thian-3-amine?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]thian-3-amine (CID 62871590) is N-[3-(4-methylpiperazin-1-yl)propyl]thian-3-amine.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]thian-3-amine?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]thian-3-amine is CN1CCN(CCCNC2CCCSC2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]thian-3-amine?
The InChIKey is XDWBHVMVNWAPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-15-7-9-16(10-8-15)6-3-5-14-13-4-2-11-17-12-13/h13-14H,2-12H2,1H3.
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]thian-3-amine?
N-[3-(4-methylpiperazin-1-yl)propyl]thian-3-amine has a molecular weight of 257.45 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]thian-3-amine is sourced from PubChem (CID 62871590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).