amino-carbamothioyl-diethylazanium

C5H14N3S+ — CID 21160599

IUPACamino-carbamothioyl-diethylazanium
SMILESCC[N+](N)(CC)C(N)=S
InChIInChI=1S/C5H13N3S/c1-3-8(7,4-2)5(6)9/h3-4,7H2,1-2H3,(H-,6,9)/p+1
InChIKeyBKHDROUPWCRDFJ-UHFFFAOYSA-O
MW148.25 g/mol
LogP-0.04
Rot. Bonds2

About amino-carbamothioyl-diethylazanium

amino-carbamothioyl-diethylazanium (PubChem CID 21160599) has the molecular formula C5H14N3S+ and a molecular weight of 148.25 g/mol. Its IUPAC name is amino-carbamothioyl-diethylazanium.

Molecular Properties

Compound Nameamino-carbamothioyl-diethylazanium
PubChem CID21160599
Molecular FormulaC5H14N3S+
Molecular Weight148.25 g/mol
Exact Mass148.09
IUPAC Nameamino-carbamothioyl-diethylazanium
SMILESCC[N+](N)(CC)C(N)=S
InChIInChI=1S/C5H13N3S/c1-3-8(7,4-2)5(6)9/h3-4,7H2,1-2H3,(H-,6,9)/p+1
InChIKeyBKHDROUPWCRDFJ-UHFFFAOYSA-O
XLogP-0.04
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-carbamothioyl-diethylazanium?
The IUPAC name of amino-carbamothioyl-diethylazanium (CID 21160599) is amino-carbamothioyl-diethylazanium.
What is the SMILES notation for amino-carbamothioyl-diethylazanium?
The canonical SMILES for amino-carbamothioyl-diethylazanium is CC[N+](N)(CC)C(N)=S.
What is the InChIKey of amino-carbamothioyl-diethylazanium?
The InChIKey is BKHDROUPWCRDFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H13N3S/c1-3-8(7,4-2)5(6)9/h3-4,7H2,1-2H3,(H-,6,9)/p+1.
What are the key properties of amino-carbamothioyl-diethylazanium?
amino-carbamothioyl-diethylazanium has a molecular weight of 148.25 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for amino-carbamothioyl-diethylazanium is sourced from PubChem (CID 21160599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).