[4-(diethylamino)-4-oxobutyl] N-(diaminomethylidene)carbamimidothioate

C10H21N5OS — CID 83083053

IUPAC[4-(diethylamino)-4-oxobutyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCCCC(=O)N(CC)CC
InChIInChI=1S/C10H21N5OS/c1-3-15(4-2)8(16)6-5-7-17-10(13)14-9(11)12/h3-7H2,1-2H3,(H5,11,12,13,14)
InChIKeyFKOLPDFLEYLCSL-UHFFFAOYSA-N
MW259.38 g/mol
LogP0.58
Rot. Bonds6

About [4-(diethylamino)-4-oxobutyl] N-(diaminomethylidene)carbamimidothioate

[4-(diethylamino)-4-oxobutyl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083053) has the molecular formula C10H21N5OS and a molecular weight of 259.38 g/mol. Its IUPAC name is [4-(diethylamino)-4-oxobutyl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[4-(diethylamino)-4-oxobutyl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83083053
Molecular FormulaC10H21N5OS
Molecular Weight259.38 g/mol
Exact Mass259.15
IUPAC Name[4-(diethylamino)-4-oxobutyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCCCC(=O)N(CC)CC
InChIInChI=1S/C10H21N5OS/c1-3-15(4-2)8(16)6-5-7-17-10(13)14-9(11)12/h3-7H2,1-2H3,(H5,11,12,13,14)
InChIKeyFKOLPDFLEYLCSL-UHFFFAOYSA-N
XLogP0.58
TPSA108.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [4-(diethylamino)-4-oxobutyl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [4-(diethylamino)-4-oxobutyl] N-(diaminomethylidene)carbamimidothioate (CID 83083053) is [4-(diethylamino)-4-oxobutyl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [4-(diethylamino)-4-oxobutyl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [4-(diethylamino)-4-oxobutyl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCCCC(=O)N(CC)CC.
What is the InChIKey of [4-(diethylamino)-4-oxobutyl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is FKOLPDFLEYLCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N5OS/c1-3-15(4-2)8(16)6-5-7-17-10(13)14-9(11)12/h3-7H2,1-2H3,(H5,11,12,13,14).
What are the key properties of [4-(diethylamino)-4-oxobutyl] N-(diaminomethylidene)carbamimidothioate?
[4-(diethylamino)-4-oxobutyl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 259.38 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylamino)-4-oxobutyl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).