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

C8H14N6O2S — CID 83082361

IUPAC[2-(cyclopropylcarbamoylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)NC(=O)NC1CC1
InChIInChI=1S/C8H14N6O2S/c9-6(10)14-7(11)17-3-5(15)13-8(16)12-4-1-2-4/h4H,1-3H2,(H5,9,10,11,14)(H2,12,13,15,16)
InChIKeySZMBLTKNXFEHEI-UHFFFAOYSA-N
MW258.31 g/mol
LogP-1.08
Rot. Bonds3

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

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082361) has the molecular formula C8H14N6O2S and a molecular weight of 258.31 g/mol. Its IUPAC name is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83082361
Molecular FormulaC8H14N6O2S
Molecular Weight258.31 g/mol
Exact Mass258.09
IUPAC Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)NC(=O)NC1CC1
InChIInChI=1S/C8H14N6O2S/c9-6(10)14-7(11)17-3-5(15)13-8(16)12-4-1-2-4/h4H,1-3H2,(H5,9,10,11,14)(H2,12,13,15,16)
InChIKeySZMBLTKNXFEHEI-UHFFFAOYSA-N
XLogP-1.08
TPSA146.45 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 5-1.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060858
[2-(butylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83082505
2-(2-aminoethylsulfanyl)-N-(cyclopropylcarbamoyl)acetamide
CID 43249562
2-amino-3-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385362
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 60733718
2-(4-aminophenyl)sulfanyl-N-(cyclopentylcarbamoyl)acetamide
CID 43299295
2-[[4-amino-5-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
CID 4845048
2-(2-aminophenyl)sulfanyl-N-(cyclopropylcarbamoyl)acetamide
CID 43249110
N-(cyclohexylcarbamoyl)-2-cyclohexylsulfanylacetamide
CID 8705522
(4-morpholin-4-yl-4-oxobutyl) N-(diaminomethylidene)carbamimidothioate
CID 83083008
2-[(5-amino-2-pyridinyl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 43301222
2-(4-aminophenoxy)-N-(cyclopropylcarbamoyl)acetamide
CID 54908932

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (CID 83082361) is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCC(=O)NC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is SZMBLTKNXFEHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N6O2S/c9-6(10)14-7(11)17-3-5(15)13-8(16)12-4-1-2-4/h4H,1-3H2,(H5,9,10,11,14)(H2,12,13,15,16).
What are the key properties of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 258.31 g/mol, XLogP of -1.08, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).