3,5-diaminoheptanedithial

C7H14N2S2 — CID 87478201

IUPAC3,5-diaminoheptanedithial
SMILESNC(CC=S)CC(N)CC=S
InChIInChI=1S/C7H14N2S2/c8-6(1-3-10)5-7(9)2-4-11/h3-4,6-7H,1-2,5,8-9H2
InChIKeyMEQHTWWNTUCUJO-UHFFFAOYSA-N
MW190.34 g/mol
LogP0.81
Rot. Bonds6

About 3,5-diaminoheptanedithial

3,5-diaminoheptanedithial (PubChem CID 87478201) has the molecular formula C7H14N2S2 and a molecular weight of 190.34 g/mol. Its IUPAC name is 3,5-diaminoheptanedithial.

Molecular Properties

Compound Name3,5-diaminoheptanedithial
PubChem CID87478201
Molecular FormulaC7H14N2S2
Molecular Weight190.34 g/mol
Exact Mass190.06
IUPAC Name3,5-diaminoheptanedithial
SMILESNC(CC=S)CC(N)CC=S
InChIInChI=1S/C7H14N2S2/c8-6(1-3-10)5-7(9)2-4-11/h3-4,6-7H,1-2,5,8-9H2
InChIKeyMEQHTWWNTUCUJO-UHFFFAOYSA-N
XLogP0.81
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.34
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-aminobutanedithial
CID 126510085
(4S)-6-methylhept-1-en-4-amine
CID 55284878
(5R)-heptane-3,5-diamine
CID 118180613
nonane-2,4,6,8-tetramine
CID 142330039
4-amino-2-(methylideneamino)hexanedial
CID 153242909
ethane;(5R)-heptane-1,3,5,7-tetramine
CID 142330050
2-amino-3-hydroxypropanethial
CID 54090102
6,8,8-trimethylnon-1-en-4-amine
CID 115813808
1,3-dicyclopentylpropan-2-amine
CID 58122660
6-ethyldec-1-en-4-amine
CID 116660443
(2R)-2-amino-4-methanethioylpentanedioic acid
CID 87753944
1-N-propan-2-ylpent-4-ene-1,2-diamine
CID 55289996

Frequently Asked Questions

What is the IUPAC name of 3,5-diaminoheptanedithial?
The IUPAC name of 3,5-diaminoheptanedithial (CID 87478201) is 3,5-diaminoheptanedithial.
What is the SMILES notation for 3,5-diaminoheptanedithial?
The canonical SMILES for 3,5-diaminoheptanedithial is NC(CC=S)CC(N)CC=S.
What is the InChIKey of 3,5-diaminoheptanedithial?
The InChIKey is MEQHTWWNTUCUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2S2/c8-6(1-3-10)5-7(9)2-4-11/h3-4,6-7H,1-2,5,8-9H2.
What are the key properties of 3,5-diaminoheptanedithial?
3,5-diaminoheptanedithial has a molecular weight of 190.34 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diaminoheptanedithial is sourced from PubChem (CID 87478201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).