N'-pyridin-4-yl-N-(thiolan-3-yl)propane-1,3-diamine

C12H19N3S — CID 115727070

IUPACN'-pyridin-4-yl-N-(thiolan-3-yl)propane-1,3-diamine
SMILESc1cc(NCCCNC2CCSC2)ccn1
InChIInChI=1S/C12H19N3S/c1(6-15-12-4-9-16-10-12)5-14-11-2-7-13-8-3-11/h2-3,7-8,12,15H,1,4-6,9-10H2,(H,13,14)
InChIKeyKQFJFMBJJICOIG-UHFFFAOYSA-N
MW237.37 g/mol
LogP1.98
Rot. Bonds6

About N'-pyridin-4-yl-N-(thiolan-3-yl)propane-1,3-diamine

N'-pyridin-4-yl-N-(thiolan-3-yl)propane-1,3-diamine (PubChem CID 115727070) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is N'-pyridin-4-yl-N-(thiolan-3-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-pyridin-4-yl-N-(thiolan-3-yl)propane-1,3-diamine
PubChem CID115727070
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC NameN'-pyridin-4-yl-N-(thiolan-3-yl)propane-1,3-diamine
SMILESc1cc(NCCCNC2CCSC2)ccn1
InChIInChI=1S/C12H19N3S/c1(6-15-12-4-9-16-10-12)5-14-11-2-7-13-8-3-11/h2-3,7-8,12,15H,1,4-6,9-10H2,(H,13,14)
InChIKeyKQFJFMBJJICOIG-UHFFFAOYSA-N
XLogP1.98
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

N-cyclopentyl-N'-pyridin-4-ylpropane-1,3-diamine
CID 115689729
N,N'-dipyridin-4-ylheptane-1,7-diamine
CID 23645208
N-(4,4-dimethylpentyl)thiolan-3-amine
CID 115891448
N-pentylthiolan-3-amine
CID 43177655
N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thian-3-amine
CID 86787560
N-[4-(2-methylimidazol-1-yl)butyl]thiolan-3-amine
CID 115723460
N-[(6-fluoro-3-pyridinyl)methyl]thiolan-3-amine
CID 131110697
5-(thiolan-3-ylamino)pentanamide
CID 106233737
N,N'-bis(pyridin-4-ylmethyl)butane-1,4-diamine;N,N'-di(piperidin-4-yl)propane-1,3-diamine;N,N'-dipyridin-4-ylbutane-1,4-diamine;N,N'-dipyridin-4-ylpropane-1,3-diamine;6-pyridin-4-yl-N-(2-pyridin-4-ylethyl)hexan-1-amine
CID 160982884
N-(4-chlorobutyl)pyridin-4-amine
CID 106845129
N-(3-pyridin-4-ylpropyl)cyclopropanamine
CID 62549515
N-(pyridin-2-ylmethyl)thiolan-3-amine
CID 43178951

Frequently Asked Questions

What is the IUPAC name of N'-pyridin-4-yl-N-(thiolan-3-yl)propane-1,3-diamine?
The IUPAC name of N'-pyridin-4-yl-N-(thiolan-3-yl)propane-1,3-diamine (CID 115727070) is N'-pyridin-4-yl-N-(thiolan-3-yl)propane-1,3-diamine.
What is the SMILES notation for N'-pyridin-4-yl-N-(thiolan-3-yl)propane-1,3-diamine?
The canonical SMILES for N'-pyridin-4-yl-N-(thiolan-3-yl)propane-1,3-diamine is c1cc(NCCCNC2CCSC2)ccn1.
What is the InChIKey of N'-pyridin-4-yl-N-(thiolan-3-yl)propane-1,3-diamine?
The InChIKey is KQFJFMBJJICOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1(6-15-12-4-9-16-10-12)5-14-11-2-7-13-8-3-11/h2-3,7-8,12,15H,1,4-6,9-10H2,(H,13,14).
What are the key properties of N'-pyridin-4-yl-N-(thiolan-3-yl)propane-1,3-diamine?
N'-pyridin-4-yl-N-(thiolan-3-yl)propane-1,3-diamine has a molecular weight of 237.37 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-pyridin-4-yl-N-(thiolan-3-yl)propane-1,3-diamine is sourced from PubChem (CID 115727070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).