3-[amino(ethylamino)methylidene]azaniumylpropane-1-thiolate

C6H15N3S — CID 11816023

IUPAC3-[amino(ethylamino)methylidene]azaniumylpropane-1-thiolate
SMILESCCN/C(N)=[NH+]/CCC[S-]
InChIInChI=1S/C6H15N3S/c1-2-8-6(7)9-4-3-5-10/h10H,2-5H2,1H3,(H3,7,8,9)
InChIKeyBPYCASDDDHKVJY-UHFFFAOYSA-N
MW161.27 g/mol
LogP-2.07
Rot. Bonds4

About 3-[amino(ethylamino)methylidene]azaniumylpropane-1-thiolate

3-[amino(ethylamino)methylidene]azaniumylpropane-1-thiolate (PubChem CID 11816023) has the molecular formula C6H15N3S and a molecular weight of 161.27 g/mol. Its IUPAC name is 3-[amino(ethylamino)methylidene]azaniumylpropane-1-thiolate.

Molecular Properties

Compound Name3-[amino(ethylamino)methylidene]azaniumylpropane-1-thiolate
PubChem CID11816023
Molecular FormulaC6H15N3S
Molecular Weight161.27 g/mol
Exact Mass161.10
IUPAC Name3-[amino(ethylamino)methylidene]azaniumylpropane-1-thiolate
SMILESCCN/C(N)=[NH+]/CCC[S-]
InChIInChI=1S/C6H15N3S/c1-2-8-6(7)9-4-3-5-10/h10H,2-5H2,1H3,(H3,7,8,9)
InChIKeyBPYCASDDDHKVJY-UHFFFAOYSA-N
XLogP-2.07
TPSA52.02 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 5-2.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[amino(ethylamino)methylidene]azaniumylpropane-1-thiolate?
The IUPAC name of 3-[amino(ethylamino)methylidene]azaniumylpropane-1-thiolate (CID 11816023) is 3-[amino(ethylamino)methylidene]azaniumylpropane-1-thiolate.
What is the SMILES notation for 3-[amino(ethylamino)methylidene]azaniumylpropane-1-thiolate?
The canonical SMILES for 3-[amino(ethylamino)methylidene]azaniumylpropane-1-thiolate is CCN/C(N)=[NH+]/CCC[S-].
What is the InChIKey of 3-[amino(ethylamino)methylidene]azaniumylpropane-1-thiolate?
The InChIKey is BPYCASDDDHKVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3S/c1-2-8-6(7)9-4-3-5-10/h10H,2-5H2,1H3,(H3,7,8,9).
What are the key properties of 3-[amino(ethylamino)methylidene]azaniumylpropane-1-thiolate?
3-[amino(ethylamino)methylidene]azaniumylpropane-1-thiolate has a molecular weight of 161.27 g/mol, XLogP of -2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(ethylamino)methylidene]azaniumylpropane-1-thiolate is sourced from PubChem (CID 11816023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).