[1-(2-methoxyethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate

C8H17N5O2S — CID 83082650

IUPAC[1-(2-methoxyethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SC(C)C(=O)NCCOC
InChIInChI=1S/C8H17N5O2S/c1-5(6(14)12-3-4-15-2)16-8(11)13-7(9)10/h5H,3-4H2,1-2H3,(H,12,14)(H5,9,10,11,13)
InChIKeyFDAQQYYFLJZCOK-UHFFFAOYSA-N
MW247.32 g/mol
LogP-0.92
Rot. Bonds5

About [1-(2-methoxyethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate

[1-(2-methoxyethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082650) has the molecular formula C8H17N5O2S and a molecular weight of 247.32 g/mol. Its IUPAC name is [1-(2-methoxyethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[1-(2-methoxyethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83082650
Molecular FormulaC8H17N5O2S
Molecular Weight247.32 g/mol
Exact Mass247.11
IUPAC Name[1-(2-methoxyethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SC(C)C(=O)NCCOC
InChIInChI=1S/C8H17N5O2S/c1-5(6(14)12-3-4-15-2)16-8(11)13-7(9)10/h5H,3-4H2,1-2H3,(H,12,14)(H5,9,10,11,13)
InChIKeyFDAQQYYFLJZCOK-UHFFFAOYSA-N
XLogP-0.92
TPSA126.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

[1-(3-methylbutylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate
CID 83082512
[1-(azepan-1-yl)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate
CID 83082665
2-amino-N-(2-methoxyethyl)propanamide
CID 24703832
methyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate
CID 83083454
methyl N'-(2-methoxyethylcarbamoyl)carbamimidate
CID 21442162
2-(4-aminophenyl)sulfanyl-N-(2-methoxyethyl)propanamide
CID 43299407
2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 105353151
(2S)-2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]oxypropanoic acid
CID 104876418
2-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]-N-(2-methoxyethyl)propanamide
CID 113407032
(2R)-N-(2-methoxyethyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082812
N-(2-methoxyethyl)-2-(propan-2-ylamino)propanamide
CID 43086718
2-amino-3-hydroxy-N-(2-methoxyethyl)propanamide
CID 59658304

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [1-(2-methoxyethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate (CID 83082650) is [1-(2-methoxyethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [1-(2-methoxyethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [1-(2-methoxyethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SC(C)C(=O)NCCOC.
What is the InChIKey of [1-(2-methoxyethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is FDAQQYYFLJZCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5O2S/c1-5(6(14)12-3-4-15-2)16-8(11)13-7(9)10/h5H,3-4H2,1-2H3,(H,12,14)(H5,9,10,11,13).
What are the key properties of [1-(2-methoxyethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate?
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 247.32 g/mol, XLogP of -0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).