[2-[methyl(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

C8H17N5OS — CID 83083027

IUPAC[2-[methyl(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCC(=O)N(C)C(C)C
InChIInChI=1S/C8H17N5OS/c1-5(2)13(3)6(14)4-15-8(11)12-7(9)10/h5H,4H2,1-3H3,(H5,9,10,11,12)
InChIKeyKVNCSTRLENMZOC-UHFFFAOYSA-N
MW231.33 g/mol
LogP-0.21
Rot. Bonds3

About [2-[methyl(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

[2-[methyl(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083027) has the molecular formula C8H17N5OS and a molecular weight of 231.33 g/mol. Its IUPAC name is [2-[methyl(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[2-[methyl(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83083027
Molecular FormulaC8H17N5OS
Molecular Weight231.33 g/mol
Exact Mass231.12
IUPAC Name[2-[methyl(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCC(=O)N(C)C(C)C
InChIInChI=1S/C8H17N5OS/c1-5(2)13(3)6(14)4-15-8(11)12-7(9)10/h5H,4H2,1-3H3,(H5,9,10,11,12)
InChIKeyKVNCSTRLENMZOC-UHFFFAOYSA-N
XLogP-0.21
TPSA108.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.33
LogP ≤ 5-0.21
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 [2-[methyl(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [2-[methyl(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (CID 83083027) is [2-[methyl(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [2-[methyl(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [2-[methyl(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCC(=O)N(C)C(C)C.
What is the InChIKey of [2-[methyl(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is KVNCSTRLENMZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5OS/c1-5(2)13(3)6(14)4-15-8(11)12-7(9)10/h5H,4H2,1-3H3,(H5,9,10,11,12).
What are the key properties of [2-[methyl(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 231.33 g/mol, XLogP of -0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).