N-amino-N'-ethylthiane-2-carboximidamide

C8H17N3S — CID 80596025

IUPACN-amino-N'-ethylthiane-2-carboximidamide
SMILESCC/N=C(\NN)C1CCCCS1
InChIInChI=1S/C8H17N3S/c1-2-10-8(11-9)7-5-3-4-6-12-7/h7H,2-6,9H2,1H3,(H,10,11)
InChIKeyYGSSPQXYEXACJM-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.15
Rot. Bonds2

About N-amino-N'-ethylthiane-2-carboximidamide

N-amino-N'-ethylthiane-2-carboximidamide (PubChem CID 80596025) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is N-amino-N'-ethylthiane-2-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-ethylthiane-2-carboximidamide
PubChem CID80596025
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC NameN-amino-N'-ethylthiane-2-carboximidamide
SMILESCC/N=C(\NN)C1CCCCS1
InChIInChI=1S/C8H17N3S/c1-2-10-8(11-9)7-5-3-4-6-12-7/h7H,2-6,9H2,1H3,(H,10,11)
InChIKeyYGSSPQXYEXACJM-UHFFFAOYSA-N
XLogP1.15
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-amino-N'-ethylthiane-2-carboximidamide?
The IUPAC name of N-amino-N'-ethylthiane-2-carboximidamide (CID 80596025) is N-amino-N'-ethylthiane-2-carboximidamide.
What is the SMILES notation for N-amino-N'-ethylthiane-2-carboximidamide?
The canonical SMILES for N-amino-N'-ethylthiane-2-carboximidamide is CC/N=C(\NN)C1CCCCS1.
What is the InChIKey of N-amino-N'-ethylthiane-2-carboximidamide?
The InChIKey is YGSSPQXYEXACJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c1-2-10-8(11-9)7-5-3-4-6-12-7/h7H,2-6,9H2,1H3,(H,10,11).
What are the key properties of N-amino-N'-ethylthiane-2-carboximidamide?
N-amino-N'-ethylthiane-2-carboximidamide has a molecular weight of 187.31 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-ethylthiane-2-carboximidamide is sourced from PubChem (CID 80596025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).