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

C7H15N5OS — CID 83082918

IUPAC[2-[ethyl(methyl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCC(=O)N(C)CC
InChIInChI=1S/C7H15N5OS/c1-3-12(2)5(13)4-14-7(10)11-6(8)9/h3-4H2,1-2H3,(H5,8,9,10,11)
InChIKeyBSOQUUVUURXIIL-UHFFFAOYSA-N
MW217.30 g/mol
LogP-0.59
Rot. Bonds3

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

[2-[ethyl(methyl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082918) has the molecular formula C7H15N5OS and a molecular weight of 217.30 g/mol. Its IUPAC name is [2-[ethyl(methyl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[2-[ethyl(methyl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83082918
Molecular FormulaC7H15N5OS
Molecular Weight217.30 g/mol
Exact Mass217.10
IUPAC Name[2-[ethyl(methyl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCC(=O)N(C)CC
InChIInChI=1S/C7H15N5OS/c1-3-12(2)5(13)4-14-7(10)11-6(8)9/h3-4H2,1-2H3,(H5,8,9,10,11)
InChIKeyBSOQUUVUURXIIL-UHFFFAOYSA-N
XLogP-0.59
TPSA108.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 5-0.59
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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Related Compounds

Carbamimidothioic acid, 2-(acetylamino)ethyl ester
CID 3062953
2-(Dimethylamino)-2-oxoethyl carbamimidothioate
CID 45088666
[2-Acetamidoethylsulfanyl(amino)methylidene]azanium
CID 4400092
[2-[Acetyl(methyl)amino]ethylsulfanyl-aminomethylidene]azanium
CID 5052946
2-[Acetyl(methyl)amino]ethyl carbamimidothioate
CID 5052947
[2-(Ethylamino)-2-oxoethyl] carbamimidothioate
CID 65211506
2-(Diethylamino)-2-oxoethyl carbamimidothioate
CID 65211783
[2-(Dipropylamino)-2-oxoethyl] carbamimidothioate
CID 65211908
[2-[Ethyl(methyl)amino]-2-oxoethyl] carbamimidothioate
CID 65211979
[2-[Methyl(propan-2-yl)amino]-2-oxoethyl] carbamimidothioate
CID 65212031
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] carbamimidothioate
CID 65212376
[2-(diethylamino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060614

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(methyl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [2-[ethyl(methyl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (CID 83082918) is [2-[ethyl(methyl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [2-[ethyl(methyl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [2-[ethyl(methyl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCC(=O)N(C)CC.
What is the InChIKey of [2-[ethyl(methyl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is BSOQUUVUURXIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N5OS/c1-3-12(2)5(13)4-14-7(10)11-6(8)9/h3-4H2,1-2H3,(H5,8,9,10,11).
What are the key properties of [2-[ethyl(methyl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
[2-[ethyl(methyl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 217.30 g/mol, XLogP of -0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(methyl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).