hexane-1,6-diamine;isothiocyanic acid

C7H17N3S — CID 172829744

IUPAChexane-1,6-diamine;isothiocyanic acid
SMILESN=C=S.NCCCCCCN
InChIInChI=1S/C6H16N2.CHNS/c7-5-3-1-2-4-6-8;2-1-3/h1-8H2;2H
InChIKeyVIVUGNIPCUOUEF-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.13
Rot. Bonds5

About hexane-1,6-diamine;isothiocyanic acid

hexane-1,6-diamine;isothiocyanic acid (PubChem CID 172829744) has the molecular formula C7H17N3S and a molecular weight of 175.30 g/mol. Its IUPAC name is hexane-1,6-diamine;isothiocyanic acid.

Molecular Properties

Compound Namehexane-1,6-diamine;isothiocyanic acid
PubChem CID172829744
Molecular FormulaC7H17N3S
Molecular Weight175.30 g/mol
Exact Mass175.11
IUPAC Namehexane-1,6-diamine;isothiocyanic acid
SMILESN=C=S.NCCCCCCN
InChIInChI=1S/C6H16N2.CHNS/c7-5-3-1-2-4-6-8;2-1-3/h1-8H2;2H
InChIKeyVIVUGNIPCUOUEF-UHFFFAOYSA-N
XLogP1.13
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

octatriacontane-1,38-diamine
CID 54235792
icosane-1,20-diamine;nonadecane-1,19-diamine
CID 155315822
decane-1,10-diamine;nonane-1,9-diamine
CID 18179225
hexan-1-amine;methanedithione
CID 161121075
heptane-1,7-diamine;tetrahydrobromide
CID 174950337
butane-1,4-diamine;hexane-1,6-diamine;propane-1,3-diamine
CID 159415786
pentane-1,5-diamine;tantalum
CID 159829635
octane-1,8-diamine;hydroiodide
CID 166637894
pentane-1,5-diamine;dihydrobromide
CID 87582695
hexane-1,6-diamine;platinum
CID 87698683
isothiocyanic acid;3-trimethoxysilylpropan-1-amine
CID 172722891
azane;tetrakis(hexane-1,6-diamine);tris(platinum(2+))
CID 11693801

Frequently Asked Questions

What is the IUPAC name of hexane-1,6-diamine;isothiocyanic acid?
The IUPAC name of hexane-1,6-diamine;isothiocyanic acid (CID 172829744) is hexane-1,6-diamine;isothiocyanic acid.
What is the SMILES notation for hexane-1,6-diamine;isothiocyanic acid?
The canonical SMILES for hexane-1,6-diamine;isothiocyanic acid is N=C=S.NCCCCCCN.
What is the InChIKey of hexane-1,6-diamine;isothiocyanic acid?
The InChIKey is VIVUGNIPCUOUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2.CHNS/c7-5-3-1-2-4-6-8;2-1-3/h1-8H2;2H.
What are the key properties of hexane-1,6-diamine;isothiocyanic acid?
hexane-1,6-diamine;isothiocyanic acid has a molecular weight of 175.30 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,6-diamine;isothiocyanic acid is sourced from PubChem (CID 172829744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).