(diaminomethylideneamino) thiocyanate;ethanol

C4H10N4OS — CID 129073471

IUPAC(diaminomethylideneamino) thiocyanate;ethanol
SMILESCCO.N#CSN=C(N)N
InChIInChI=1S/C2H4N4S.C2H6O/c3-1-7-6-2(4)5;1-2-3/h(H4,4,5,6);3H,2H2,1H3
InChIKeyTUHDMDWCNJLCHH-UHFFFAOYSA-N
MW162.22 g/mol
LogP-0.61
Rot. Bonds1

About (diaminomethylideneamino) thiocyanate;ethanol

(diaminomethylideneamino) thiocyanate;ethanol (PubChem CID 129073471) has the molecular formula C4H10N4OS and a molecular weight of 162.22 g/mol. Its IUPAC name is (diaminomethylideneamino) thiocyanate;ethanol.

Molecular Properties

Compound Name(diaminomethylideneamino) thiocyanate;ethanol
PubChem CID129073471
Molecular FormulaC4H10N4OS
Molecular Weight162.22 g/mol
Exact Mass162.06
IUPAC Name(diaminomethylideneamino) thiocyanate;ethanol
SMILESCCO.N#CSN=C(N)N
InChIInChI=1S/C2H4N4S.C2H6O/c3-1-7-6-2(4)5;1-2-3/h(H4,4,5,6);3H,2H2,1H3
InChIKeyTUHDMDWCNJLCHH-UHFFFAOYSA-N
XLogP-0.61
TPSA108.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.22
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (diaminomethylideneamino) thiocyanate;ethanol?
The IUPAC name of (diaminomethylideneamino) thiocyanate;ethanol (CID 129073471) is (diaminomethylideneamino) thiocyanate;ethanol.
What is the SMILES notation for (diaminomethylideneamino) thiocyanate;ethanol?
The canonical SMILES for (diaminomethylideneamino) thiocyanate;ethanol is CCO.N#CSN=C(N)N.
What is the InChIKey of (diaminomethylideneamino) thiocyanate;ethanol?
The InChIKey is TUHDMDWCNJLCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4N4S.C2H6O/c3-1-7-6-2(4)5;1-2-3/h(H4,4,5,6);3H,2H2,1H3.
What are the key properties of (diaminomethylideneamino) thiocyanate;ethanol?
(diaminomethylideneamino) thiocyanate;ethanol has a molecular weight of 162.22 g/mol, XLogP of -0.61, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (diaminomethylideneamino) thiocyanate;ethanol is sourced from PubChem (CID 129073471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).