cyclobutylmethyl N-(diaminomethylidene)carbamimidothioate

C7H14N4S — CID 83082229

IUPACcyclobutylmethyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCC1CCC1
InChIInChI=1S/C7H14N4S/c8-6(9)11-7(10)12-4-5-2-1-3-5/h5H,1-4H2,(H5,8,9,10,11)
InChIKeyGJTLHPSFLZUASS-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.73
Rot. Bonds2

About cyclobutylmethyl N-(diaminomethylidene)carbamimidothioate

cyclobutylmethyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082229) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is cyclobutylmethyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Namecyclobutylmethyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83082229
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Namecyclobutylmethyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCC1CCC1
InChIInChI=1S/C7H14N4S/c8-6(9)11-7(10)12-4-5-2-1-3-5/h5H,1-4H2,(H5,8,9,10,11)
InChIKeyGJTLHPSFLZUASS-UHFFFAOYSA-N
XLogP0.73
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 cyclobutylmethyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of cyclobutylmethyl N-(diaminomethylidene)carbamimidothioate (CID 83082229) is cyclobutylmethyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for cyclobutylmethyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for cyclobutylmethyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCC1CCC1.
What is the InChIKey of cyclobutylmethyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is GJTLHPSFLZUASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c8-6(9)11-7(10)12-4-5-2-1-3-5/h5H,1-4H2,(H5,8,9,10,11).
What are the key properties of cyclobutylmethyl N-(diaminomethylidene)carbamimidothioate?
cyclobutylmethyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 186.28 g/mol, XLogP of 0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutylmethyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).