N'-(4-methyl-2-pyridinyl)-N-(thian-4-yl)ethane-1,2-diamine

C13H21N3S — CID 50966312

IUPACN'-(4-methyl-2-pyridinyl)-N-(thian-4-yl)ethane-1,2-diamine
SMILESCc1ccnc(NCCNC2CCSCC2)c1
InChIInChI=1S/C13H21N3S/c1-11-2-5-15-13(10-11)16-7-6-14-12-3-8-17-9-4-12/h2,5,10,12,14H,3-4,6-9H2,1H3,(H,15,16)
InChIKeyTYYXLUOZLCRFSR-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.29
Rot. Bonds5

About N'-(4-methyl-2-pyridinyl)-N-(thian-4-yl)ethane-1,2-diamine

N'-(4-methyl-2-pyridinyl)-N-(thian-4-yl)ethane-1,2-diamine (PubChem CID 50966312) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is N'-(4-methyl-2-pyridinyl)-N-(thian-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4-methyl-2-pyridinyl)-N-(thian-4-yl)ethane-1,2-diamine
PubChem CID50966312
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC NameN'-(4-methyl-2-pyridinyl)-N-(thian-4-yl)ethane-1,2-diamine
SMILESCc1ccnc(NCCNC2CCSCC2)c1
InChIInChI=1S/C13H21N3S/c1-11-2-5-15-13(10-11)16-7-6-14-12-3-8-17-9-4-12/h2,5,10,12,14H,3-4,6-9H2,1H3,(H,15,16)
InChIKeyTYYXLUOZLCRFSR-UHFFFAOYSA-N
XLogP2.29
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
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'-(4-methyl-2-pyridinyl)-N-(thian-4-yl)ethane-1,2-diamine?
The IUPAC name of N'-(4-methyl-2-pyridinyl)-N-(thian-4-yl)ethane-1,2-diamine (CID 50966312) is N'-(4-methyl-2-pyridinyl)-N-(thian-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(4-methyl-2-pyridinyl)-N-(thian-4-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(4-methyl-2-pyridinyl)-N-(thian-4-yl)ethane-1,2-diamine is Cc1ccnc(NCCNC2CCSCC2)c1.
What is the InChIKey of N'-(4-methyl-2-pyridinyl)-N-(thian-4-yl)ethane-1,2-diamine?
The InChIKey is TYYXLUOZLCRFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-11-2-5-15-13(10-11)16-7-6-14-12-3-8-17-9-4-12/h2,5,10,12,14H,3-4,6-9H2,1H3,(H,15,16).
What are the key properties of N'-(4-methyl-2-pyridinyl)-N-(thian-4-yl)ethane-1,2-diamine?
N'-(4-methyl-2-pyridinyl)-N-(thian-4-yl)ethane-1,2-diamine has a molecular weight of 251.40 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methyl-2-pyridinyl)-N-(thian-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 50966312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).