prop-2-ynyl N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate;hydrochloride

C9H10ClN3OS — CID 175687637

IUPACprop-2-ynyl N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate;hydrochloride
SMILESC#CCSC(N)=N/N=C/c1ccco1.Cl
InChIInChI=1S/C9H9N3OS.ClH/c1-2-6-14-9(10)12-11-7-8-4-3-5-13-8;/h1,3-5,7H,6H2,(H2,10,12);1H/b11-7+;
InChIKeyIUVVORSVHFXTGG-RVDQCCQOSA-N
MW243.72 g/mol
LogP1.72
Rot. Bonds3

About prop-2-ynyl N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate;hydrochloride

prop-2-ynyl N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate;hydrochloride (PubChem CID 175687637) has the molecular formula C9H10ClN3OS and a molecular weight of 243.72 g/mol. Its IUPAC name is prop-2-ynyl N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate;hydrochloride.

Molecular Properties

Compound Nameprop-2-ynyl N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate;hydrochloride
PubChem CID175687637
Molecular FormulaC9H10ClN3OS
Molecular Weight243.72 g/mol
Exact Mass243.02
IUPAC Nameprop-2-ynyl N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate;hydrochloride
SMILESC#CCSC(N)=N/N=C/c1ccco1.Cl
InChIInChI=1S/C9H9N3OS.ClH/c1-2-6-14-9(10)12-11-7-8-4-3-5-13-8;/h1,3-5,7H,6H2,(H2,10,12);1H/b11-7+;
InChIKeyIUVVORSVHFXTGG-RVDQCCQOSA-N
XLogP1.72
TPSA63.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate;hydrochloride?
The IUPAC name of prop-2-ynyl N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate;hydrochloride (CID 175687637) is prop-2-ynyl N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate;hydrochloride.
What is the SMILES notation for prop-2-ynyl N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate;hydrochloride?
The canonical SMILES for prop-2-ynyl N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate;hydrochloride is C#CCSC(N)=N/N=C/c1ccco1.Cl.
What is the InChIKey of prop-2-ynyl N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate;hydrochloride?
The InChIKey is IUVVORSVHFXTGG-RVDQCCQOSA-N. The full InChI is InChI=1S/C9H9N3OS.ClH/c1-2-6-14-9(10)12-11-7-8-4-3-5-13-8;/h1,3-5,7H,6H2,(H2,10,12);1H/b11-7+;.
What are the key properties of prop-2-ynyl N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate;hydrochloride?
prop-2-ynyl N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate;hydrochloride has a molecular weight of 243.72 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N'-[(E)-furan-2-ylmethylideneamino]carbamimidothioate;hydrochloride is sourced from PubChem (CID 175687637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).