hexan-1-amine;methanedithione

C7H15NS2 — CID 161121075

IUPAChexan-1-amine;methanedithione
SMILESCCCCCCN.S=C=S
InChIInChI=1S/C6H15N.CS2/c1-2-3-4-5-6-7;2-1-3/h2-7H2,1H3;
InChIKeyUKYNJGPSLHPLBJ-UHFFFAOYSA-N
MW177.34 g/mol
LogP2.54
Rot. Bonds4

About hexan-1-amine;methanedithione

hexan-1-amine;methanedithione (PubChem CID 161121075) has the molecular formula C7H15NS2 and a molecular weight of 177.34 g/mol. Its IUPAC name is hexan-1-amine;methanedithione.

Molecular Properties

Compound Namehexan-1-amine;methanedithione
PubChem CID161121075
Molecular FormulaC7H15NS2
Molecular Weight177.34 g/mol
Exact Mass177.06
IUPAC Namehexan-1-amine;methanedithione
SMILESCCCCCCN.S=C=S
InChIInChI=1S/C6H15N.CS2/c1-2-3-4-5-6-7;2-1-3/h2-7H2,1H3;
InChIKeyUKYNJGPSLHPLBJ-UHFFFAOYSA-N
XLogP2.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tridecan-1-amine;undecan-1-amine
CID 23045943
butane-1,4-diamine;hexan-1-amine
CID 162097736
decan-1-amine;hexan-1-amine
CID 162216125
hexacosan-1-amine
CID 14550481
dotetracontan-1-amine
CID 14550497
octadecan-1-amine;titanium
CID 174493472
decane;decane-1,10-diamine;methanediamine
CID 158649191
tetracosan-1-amine;hydrobromide
CID 175600580
octadecan-1-amine;trihydrochloride
CID 175177898
copper;hexan-1-amine
CID 87269039
nonan-1-amine;dihydrate
CID 174770026
pentadecan-1-amine;hydrobromide
CID 173087623

Frequently Asked Questions

What is the IUPAC name of hexan-1-amine;methanedithione?
The IUPAC name of hexan-1-amine;methanedithione (CID 161121075) is hexan-1-amine;methanedithione.
What is the SMILES notation for hexan-1-amine;methanedithione?
The canonical SMILES for hexan-1-amine;methanedithione is CCCCCCN.S=C=S.
What is the InChIKey of hexan-1-amine;methanedithione?
The InChIKey is UKYNJGPSLHPLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.CS2/c1-2-3-4-5-6-7;2-1-3/h2-7H2,1H3;.
What are the key properties of hexan-1-amine;methanedithione?
hexan-1-amine;methanedithione has a molecular weight of 177.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-1-amine;methanedithione is sourced from PubChem (CID 161121075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).