N-(1,4-dithiepan-6-yl)-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine

C13H21N3S2 — CID 56700560

IUPACN-(1,4-dithiepan-6-yl)-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine
SMILESCc1cccnc1NCCNC1CSCCSC1
InChIInChI=1S/C13H21N3S2/c1-11-3-2-4-15-13(11)16-6-5-14-12-9-17-7-8-18-10-12/h2-4,12,14H,5-10H2,1H3,(H,15,16)
InChIKeyINAJEYGYQVTUDY-UHFFFAOYSA-N
MW283.47 g/mol
LogP2.24
Rot. Bonds5

About N-(1,4-dithiepan-6-yl)-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine

N-(1,4-dithiepan-6-yl)-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine (PubChem CID 56700560) has the molecular formula C13H21N3S2 and a molecular weight of 283.47 g/mol. Its IUPAC name is N-(1,4-dithiepan-6-yl)-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,4-dithiepan-6-yl)-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine
PubChem CID56700560
Molecular FormulaC13H21N3S2
Molecular Weight283.47 g/mol
Exact Mass283.12
IUPAC NameN-(1,4-dithiepan-6-yl)-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine
SMILESCc1cccnc1NCCNC1CSCCSC1
InChIInChI=1S/C13H21N3S2/c1-11-3-2-4-15-13(11)16-6-5-14-12-9-17-7-8-18-10-12/h2-4,12,14H,5-10H2,1H3,(H,15,16)
InChIKeyINAJEYGYQVTUDY-UHFFFAOYSA-N
XLogP2.24
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.47
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,4-dithiepan-6-yl)-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N-(1,4-dithiepan-6-yl)-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine (CID 56700560) is N-(1,4-dithiepan-6-yl)-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N-(1,4-dithiepan-6-yl)-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N-(1,4-dithiepan-6-yl)-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine is Cc1cccnc1NCCNC1CSCCSC1.
What is the InChIKey of N-(1,4-dithiepan-6-yl)-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is INAJEYGYQVTUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S2/c1-11-3-2-4-15-13(11)16-6-5-14-12-9-17-7-8-18-10-12/h2-4,12,14H,5-10H2,1H3,(H,15,16).
What are the key properties of N-(1,4-dithiepan-6-yl)-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine?
N-(1,4-dithiepan-6-yl)-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 283.47 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithiepan-6-yl)-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 56700560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).