1-amino-3-ethylthiourea;aminomethanol;ethylazanium;isothiocyanatoethane

C9H27N6OS2+ — CID 159526035

IUPAC1-amino-3-ethylthiourea;aminomethanol;ethylazanium;isothiocyanatoethane
SMILESCCN=C=S.CCNC(=S)NN.CC[NH3+].NCO
InChIInChI=1S/C3H9N3S.C3H5NS.C2H7N.CH5NO/c1-2-5-3(7)6-4;1-2-4-3-5;1-2-3;2-1-3/h2,4H2,1H3,(H2,5,6,7);2H2,1H3;2-3H2,1H3;3H,1-2H2/p+1
InChIKeyMCJWKWHXJWCLDT-UHFFFAOYSA-O
MW299.49 g/mol
LogP-1.40
Rot. Bonds2

About 1-amino-3-ethylthiourea;aminomethanol;ethylazanium;isothiocyanatoethane

1-amino-3-ethylthiourea;aminomethanol;ethylazanium;isothiocyanatoethane (PubChem CID 159526035) has the molecular formula C9H27N6OS2+ and a molecular weight of 299.49 g/mol. Its IUPAC name is 1-amino-3-ethylthiourea;aminomethanol;ethylazanium;isothiocyanatoethane.

Molecular Properties

Compound Name1-amino-3-ethylthiourea;aminomethanol;ethylazanium;isothiocyanatoethane
PubChem CID159526035
Molecular FormulaC9H27N6OS2+
Molecular Weight299.49 g/mol
Exact Mass299.17
IUPAC Name1-amino-3-ethylthiourea;aminomethanol;ethylazanium;isothiocyanatoethane
SMILESCCN=C=S.CCNC(=S)NN.CC[NH3+].NCO
InChIInChI=1S/C3H9N3S.C3H5NS.C2H7N.CH5NO/c1-2-5-3(7)6-4;1-2-4-3-5;1-2-3;2-1-3/h2,4H2,1H3,(H2,5,6,7);2H2,1H3;2-3H2,1H3;3H,1-2H2/p+1
InChIKeyMCJWKWHXJWCLDT-UHFFFAOYSA-O
XLogP-1.40
TPSA136.33 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.49
LogP ≤ 5-1.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-ethylthiourea;aminomethanol;ethylazanium;isothiocyanatoethane?
The IUPAC name of 1-amino-3-ethylthiourea;aminomethanol;ethylazanium;isothiocyanatoethane (CID 159526035) is 1-amino-3-ethylthiourea;aminomethanol;ethylazanium;isothiocyanatoethane.
What is the SMILES notation for 1-amino-3-ethylthiourea;aminomethanol;ethylazanium;isothiocyanatoethane?
The canonical SMILES for 1-amino-3-ethylthiourea;aminomethanol;ethylazanium;isothiocyanatoethane is CCN=C=S.CCNC(=S)NN.CC[NH3+].NCO.
What is the InChIKey of 1-amino-3-ethylthiourea;aminomethanol;ethylazanium;isothiocyanatoethane?
The InChIKey is MCJWKWHXJWCLDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H9N3S.C3H5NS.C2H7N.CH5NO/c1-2-5-3(7)6-4;1-2-4-3-5;1-2-3;2-1-3/h2,4H2,1H3,(H2,5,6,7);2H2,1H3;2-3H2,1H3;3H,1-2H2/p+1.
What are the key properties of 1-amino-3-ethylthiourea;aminomethanol;ethylazanium;isothiocyanatoethane?
1-amino-3-ethylthiourea;aminomethanol;ethylazanium;isothiocyanatoethane has a molecular weight of 299.49 g/mol, XLogP of -1.40, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-ethylthiourea;aminomethanol;ethylazanium;isothiocyanatoethane is sourced from PubChem (CID 159526035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).