furan-3-ylmethyl N-(diaminomethylidene)carbamimidothioate

C7H10N4OS — CID 83183620

IUPACfuran-3-ylmethyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1ccoc1
InChIInChI=1S/C7H10N4OS/c8-6(9)11-7(10)13-4-5-1-2-12-3-5/h1-3H,4H2,(H5,8,9,10,11)
InChIKeyQXRBGGAAVRLOHU-UHFFFAOYSA-N
MW198.25 g/mol
LogP0.72
Rot. Bonds2

About furan-3-ylmethyl N-(diaminomethylidene)carbamimidothioate

furan-3-ylmethyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83183620) has the molecular formula C7H10N4OS and a molecular weight of 198.25 g/mol. Its IUPAC name is furan-3-ylmethyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Namefuran-3-ylmethyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83183620
Molecular FormulaC7H10N4OS
Molecular Weight198.25 g/mol
Exact Mass198.06
IUPAC Namefuran-3-ylmethyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1ccoc1
InChIInChI=1S/C7H10N4OS/c8-6(9)11-7(10)13-4-5-1-2-12-3-5/h1-3H,4H2,(H5,8,9,10,11)
InChIKeyQXRBGGAAVRLOHU-UHFFFAOYSA-N
XLogP0.72
TPSA101.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of furan-3-ylmethyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of furan-3-ylmethyl N-(diaminomethylidene)carbamimidothioate (CID 83183620) is furan-3-ylmethyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for furan-3-ylmethyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for furan-3-ylmethyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCc1ccoc1.
What is the InChIKey of furan-3-ylmethyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is QXRBGGAAVRLOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4OS/c8-6(9)11-7(10)13-4-5-1-2-12-3-5/h1-3H,4H2,(H5,8,9,10,11).
What are the key properties of furan-3-ylmethyl N-(diaminomethylidene)carbamimidothioate?
furan-3-ylmethyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 198.25 g/mol, XLogP of 0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for furan-3-ylmethyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83183620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).