2-methylpropyl N-(diaminomethylidene)carbamimidothioate

C6H14N4S — CID 83083225

IUPAC2-methylpropyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCC(C)C
InChIInChI=1S/C6H14N4S/c1-4(2)3-11-6(9)10-5(7)8/h4H,3H2,1-2H3,(H5,7,8,9,10)
InChIKeyBBVXYVIWIGTORW-UHFFFAOYSA-N
MW174.27 g/mol
LogP0.58
Rot. Bonds2

About 2-methylpropyl N-(diaminomethylidene)carbamimidothioate

2-methylpropyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083225) has the molecular formula C6H14N4S and a molecular weight of 174.27 g/mol. Its IUPAC name is 2-methylpropyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name2-methylpropyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83083225
Molecular FormulaC6H14N4S
Molecular Weight174.27 g/mol
Exact Mass174.09
IUPAC Name2-methylpropyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCC(C)C
InChIInChI=1S/C6H14N4S/c1-4(2)3-11-6(9)10-5(7)8/h4H,3H2,1-2H3,(H5,7,8,9,10)
InChIKeyBBVXYVIWIGTORW-UHFFFAOYSA-N
XLogP0.58
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 50.58
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 2-methylpropyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of 2-methylpropyl N-(diaminomethylidene)carbamimidothioate (CID 83083225) is 2-methylpropyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for 2-methylpropyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for 2-methylpropyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCC(C)C.
What is the InChIKey of 2-methylpropyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is BBVXYVIWIGTORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4S/c1-4(2)3-11-6(9)10-5(7)8/h4H,3H2,1-2H3,(H5,7,8,9,10).
What are the key properties of 2-methylpropyl N-(diaminomethylidene)carbamimidothioate?
2-methylpropyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 174.27 g/mol, XLogP of 0.58, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).