[amino-[2-(diethylamino)ethylsulfanyl]methylidene]azanium chloride

C7H18ClN3S — CID 15546657

IUPAC[amino-[2-(diethylamino)ethylsulfanyl]methylidene]azanium chloride
SMILESCCN(CC)CCSC(N)=[NH2+].[Cl-]
InChIInChI=1S/C7H17N3S.ClH/c1-3-10(4-2)5-6-11-7(8)9;/h3-6H2,1-2H3,(H3,8,9);1H
InChIKeyHQPKXVDUSOJXEB-UHFFFAOYSA-N
MW211.76 g/mol
LogP-3.86
Rot. Bonds5

About [amino-[2-(diethylamino)ethylsulfanyl]methylidene]azanium chloride

[amino-[2-(diethylamino)ethylsulfanyl]methylidene]azanium chloride (PubChem CID 15546657) has the molecular formula C7H18ClN3S and a molecular weight of 211.76 g/mol. Its IUPAC name is [amino-[2-(diethylamino)ethylsulfanyl]methylidene]azanium chloride.

Molecular Properties

Compound Name[amino-[2-(diethylamino)ethylsulfanyl]methylidene]azanium chloride
PubChem CID15546657
Molecular FormulaC7H18ClN3S
Molecular Weight211.76 g/mol
Exact Mass211.09
IUPAC Name[amino-[2-(diethylamino)ethylsulfanyl]methylidene]azanium chloride
SMILESCCN(CC)CCSC(N)=[NH2+].[Cl-]
InChIInChI=1S/C7H17N3S.ClH/c1-3-10(4-2)5-6-11-7(8)9;/h3-6H2,1-2H3,(H3,8,9);1H
InChIKeyHQPKXVDUSOJXEB-UHFFFAOYSA-N
XLogP-3.86
TPSA54.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.76
LogP ≤ 5-3.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [amino-[2-(diethylamino)ethylsulfanyl]methylidene]azanium chloride?
The IUPAC name of [amino-[2-(diethylamino)ethylsulfanyl]methylidene]azanium chloride (CID 15546657) is [amino-[2-(diethylamino)ethylsulfanyl]methylidene]azanium chloride.
What is the SMILES notation for [amino-[2-(diethylamino)ethylsulfanyl]methylidene]azanium chloride?
The canonical SMILES for [amino-[2-(diethylamino)ethylsulfanyl]methylidene]azanium chloride is CCN(CC)CCSC(N)=[NH2+].[Cl-].
What is the InChIKey of [amino-[2-(diethylamino)ethylsulfanyl]methylidene]azanium chloride?
The InChIKey is HQPKXVDUSOJXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3S.ClH/c1-3-10(4-2)5-6-11-7(8)9;/h3-6H2,1-2H3,(H3,8,9);1H.
What are the key properties of [amino-[2-(diethylamino)ethylsulfanyl]methylidene]azanium chloride?
[amino-[2-(diethylamino)ethylsulfanyl]methylidene]azanium chloride has a molecular weight of 211.76 g/mol, XLogP of -3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[2-(diethylamino)ethylsulfanyl]methylidene]azanium chloride is sourced from PubChem (CID 15546657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).