[(decylamino)carbamothioylamino] thiocyanate

C12H24N4S2 — CID 150157957

IUPAC[(decylamino)carbamothioylamino] thiocyanate
SMILESCCCCCCCCCCNNC(=S)NSC#N
InChIInChI=1S/C12H24N4S2/c1-2-3-4-5-6-7-8-9-10-14-15-12(17)16-18-11-13/h14H,2-10H2,1H3,(H2,15,16,17)
InChIKeyFGQIMDBFQAMZBV-UHFFFAOYSA-N
MW288.49 g/mol
LogP3.23
Rot. Bonds11

About [(decylamino)carbamothioylamino] thiocyanate

[(decylamino)carbamothioylamino] thiocyanate (PubChem CID 150157957) has the molecular formula C12H24N4S2 and a molecular weight of 288.49 g/mol. Its IUPAC name is [(decylamino)carbamothioylamino] thiocyanate.

Molecular Properties

Compound Name[(decylamino)carbamothioylamino] thiocyanate
PubChem CID150157957
Molecular FormulaC12H24N4S2
Molecular Weight288.49 g/mol
Exact Mass288.14
IUPAC Name[(decylamino)carbamothioylamino] thiocyanate
SMILESCCCCCCCCCCNNC(=S)NSC#N
InChIInChI=1S/C12H24N4S2/c1-2-3-4-5-6-7-8-9-10-14-15-12(17)16-18-11-13/h14H,2-10H2,1H3,(H2,15,16,17)
InChIKeyFGQIMDBFQAMZBV-UHFFFAOYSA-N
XLogP3.23
TPSA59.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.49
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-Hexyl-1,2,4,5-tetrazinane-3-thione
CID 139233729
(Heptylamino)thiourea
CID 20461048
(Hexadecylamino)thiourea
CID 87941487
[6-(2-Carbamothioylhydrazinyl)hexylamino]thiourea
CID 140513429
(Dodecylamino)thiourea
CID 141426040
(Decylamino)thiourea
CID 141426048
(Octylamino)thiourea
CID 141505294
(Octadecylamino)thiourea
CID 175391755

Frequently Asked Questions

What is the IUPAC name of [(decylamino)carbamothioylamino] thiocyanate?
The IUPAC name of [(decylamino)carbamothioylamino] thiocyanate (CID 150157957) is [(decylamino)carbamothioylamino] thiocyanate.
What is the SMILES notation for [(decylamino)carbamothioylamino] thiocyanate?
The canonical SMILES for [(decylamino)carbamothioylamino] thiocyanate is CCCCCCCCCCNNC(=S)NSC#N.
What is the InChIKey of [(decylamino)carbamothioylamino] thiocyanate?
The InChIKey is FGQIMDBFQAMZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S2/c1-2-3-4-5-6-7-8-9-10-14-15-12(17)16-18-11-13/h14H,2-10H2,1H3,(H2,15,16,17).
What are the key properties of [(decylamino)carbamothioylamino] thiocyanate?
[(decylamino)carbamothioylamino] thiocyanate has a molecular weight of 288.49 g/mol, XLogP of 3.23, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(decylamino)carbamothioylamino] thiocyanate is sourced from PubChem (CID 150157957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).