N'-pyridin-3-yl-N-(thian-4-yl)ethane-1,2-diamine

C12H19N3S — CID 50970241

IUPACN'-pyridin-3-yl-N-(thian-4-yl)ethane-1,2-diamine
SMILESc1cncc(NCCNC2CCSCC2)c1
InChIInChI=1S/C12H19N3S/c1-2-12(10-13-5-1)15-7-6-14-11-3-8-16-9-4-11/h1-2,5,10-11,14-15H,3-4,6-9H2
InChIKeyJKMNUOYUQDPQGA-UHFFFAOYSA-N
MW237.37 g/mol
LogP1.98
Rot. Bonds5

About N'-pyridin-3-yl-N-(thian-4-yl)ethane-1,2-diamine

N'-pyridin-3-yl-N-(thian-4-yl)ethane-1,2-diamine (PubChem CID 50970241) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is N'-pyridin-3-yl-N-(thian-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-pyridin-3-yl-N-(thian-4-yl)ethane-1,2-diamine
PubChem CID50970241
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC NameN'-pyridin-3-yl-N-(thian-4-yl)ethane-1,2-diamine
SMILESc1cncc(NCCNC2CCSCC2)c1
InChIInChI=1S/C12H19N3S/c1-2-12(10-13-5-1)15-7-6-14-11-3-8-16-9-4-11/h1-2,5,10-11,14-15H,3-4,6-9H2
InChIKeyJKMNUOYUQDPQGA-UHFFFAOYSA-N
XLogP1.98
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.98
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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Related Compounds

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CID 10009
1-Pyridin-3-yl-1,4-diazepane
CID 10654891
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2-(Phenylsulfanyl)pyridin-3-amine
CID 819361
N-Phenyl-2-pyridinemethanamine
CID 78027
1-(Pyridin-3-yl)piperazine
CID 437234
1-Pyridin-2-ylmethyl-piperazine hydrochloride
CID 24761072
2-(Pyridin-3-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 9837971
1-(Pyridin-3-yl)-1,5-diazocane
CID 11499356
(1S,4S)-2-(Pyridin-3-YL)-2,5-diazabicyclo[2.2.1]heptane
CID 16747994
(1R,4R)-2-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane
CID 16748111
2-(3-Pyridinyl)-2,5-diazabicyclo[2.2.2]octane
CID 44427060

Frequently Asked Questions

What is the IUPAC name of N'-pyridin-3-yl-N-(thian-4-yl)ethane-1,2-diamine?
The IUPAC name of N'-pyridin-3-yl-N-(thian-4-yl)ethane-1,2-diamine (CID 50970241) is N'-pyridin-3-yl-N-(thian-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-pyridin-3-yl-N-(thian-4-yl)ethane-1,2-diamine?
The canonical SMILES for N'-pyridin-3-yl-N-(thian-4-yl)ethane-1,2-diamine is c1cncc(NCCNC2CCSCC2)c1.
What is the InChIKey of N'-pyridin-3-yl-N-(thian-4-yl)ethane-1,2-diamine?
The InChIKey is JKMNUOYUQDPQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-2-12(10-13-5-1)15-7-6-14-11-3-8-16-9-4-11/h1-2,5,10-11,14-15H,3-4,6-9H2.
What are the key properties of N'-pyridin-3-yl-N-(thian-4-yl)ethane-1,2-diamine?
N'-pyridin-3-yl-N-(thian-4-yl)ethane-1,2-diamine has a molecular weight of 237.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-pyridin-3-yl-N-(thian-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 50970241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).