cyclopropylmethyl N-(diaminomethylidene)carbamimidothioate

C6H12N4S — CID 83082831

IUPACcyclopropylmethyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCC1CC1
InChIInChI=1S/C6H12N4S/c7-5(8)10-6(9)11-3-4-1-2-4/h4H,1-3H2,(H5,7,8,9,10)
InChIKeyBSODBUHMEARLOC-UHFFFAOYSA-N
MW172.26 g/mol
LogP0.34
Rot. Bonds2

About cyclopropylmethyl N-(diaminomethylidene)carbamimidothioate

cyclopropylmethyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082831) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is cyclopropylmethyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Namecyclopropylmethyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83082831
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Namecyclopropylmethyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCC1CC1
InChIInChI=1S/C6H12N4S/c7-5(8)10-6(9)11-3-4-1-2-4/h4H,1-3H2,(H5,7,8,9,10)
InChIKeyBSODBUHMEARLOC-UHFFFAOYSA-N
XLogP0.34
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 50.34
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 cyclopropylmethyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of cyclopropylmethyl N-(diaminomethylidene)carbamimidothioate (CID 83082831) is cyclopropylmethyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for cyclopropylmethyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for cyclopropylmethyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCC1CC1.
What is the InChIKey of cyclopropylmethyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is BSODBUHMEARLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S/c7-5(8)10-6(9)11-3-4-1-2-4/h4H,1-3H2,(H5,7,8,9,10).
What are the key properties of cyclopropylmethyl N-(diaminomethylidene)carbamimidothioate?
cyclopropylmethyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 172.26 g/mol, XLogP of 0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).