[2-(dibutylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

C12H25N5OS — CID 83083003

IUPAC[2-(dibutylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)N(CCCC)CCCC
InChIInChI=1S/C12H25N5OS/c1-3-5-7-17(8-6-4-2)10(18)9-19-12(15)16-11(13)14/h3-9H2,1-2H3,(H5,13,14,15,16)
InChIKeyIGLWOCLGJKVWLU-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.36
Rot. Bonds8

About [2-(dibutylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

[2-(dibutylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083003) has the molecular formula C12H25N5OS and a molecular weight of 287.43 g/mol. Its IUPAC name is [2-(dibutylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[2-(dibutylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83083003
Molecular FormulaC12H25N5OS
Molecular Weight287.43 g/mol
Exact Mass287.18
IUPAC Name[2-(dibutylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)N(CCCC)CCCC
InChIInChI=1S/C12H25N5OS/c1-3-5-7-17(8-6-4-2)10(18)9-19-12(15)16-11(13)14/h3-9H2,1-2H3,(H5,13,14,15,16)
InChIKeyIGLWOCLGJKVWLU-UHFFFAOYSA-N
XLogP1.36
TPSA108.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.36
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-(dibutylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [2-(dibutylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (CID 83083003) is [2-(dibutylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [2-(dibutylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [2-(dibutylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCC(=O)N(CCCC)CCCC.
What is the InChIKey of [2-(dibutylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is IGLWOCLGJKVWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N5OS/c1-3-5-7-17(8-6-4-2)10(18)9-19-12(15)16-11(13)14/h3-9H2,1-2H3,(H5,13,14,15,16).
What are the key properties of [2-(dibutylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
[2-(dibutylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 287.43 g/mol, XLogP of 1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibutylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).