[2-(N-ethyl-2-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

C13H19N5OS — CID 83082743

IUPAC[2-(N-ethyl-2-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)N(CC)c1ccccc1C
InChIInChI=1S/C13H19N5OS/c1-3-18(10-7-5-4-6-9(10)2)11(19)8-20-13(16)17-12(14)15/h4-7H,3,8H2,1-2H3,(H5,14,15,16,17)
InChIKeyINCUBLQSIFKBCO-UHFFFAOYSA-N
MW293.40 g/mol
LogP1.29
Rot. Bonds4

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

[2-(N-ethyl-2-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082743) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is [2-(N-ethyl-2-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[2-(N-ethyl-2-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83082743
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name[2-(N-ethyl-2-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)N(CC)c1ccccc1C
InChIInChI=1S/C13H19N5OS/c1-3-18(10-7-5-4-6-9(10)2)11(19)8-20-13(16)17-12(14)15/h4-7H,3,8H2,1-2H3,(H5,14,15,16,17)
InChIKeyINCUBLQSIFKBCO-UHFFFAOYSA-N
XLogP1.29
TPSA108.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 51.29
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

[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83082781
2-(1-aminopropan-2-ylsulfanyl)-N-ethyl-N-(2-methylphenyl)acetamide
CID 66220592
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83083502
2-(2-aminophenyl)-N-ethyl-N-(2-methylphenyl)acetamide
CID 18070776
4-amino-N-ethyl-3-methoxy-N-(2-methylphenyl)butanamide
CID 103154153
2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-ethyl-N-(2-methylphenyl)acetamide
CID 79411167
2-(3-amino-4-methylpyrrolidin-1-yl)-N-ethyl-N-(2-methylphenyl)acetamide
CID 103577314
[2-(2-chloroanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83083481
2-(5-amino-2-oxo-1-pyridinyl)-N-ethyl-N-(2-methylphenyl)acetamide
CID 62816853
N-ethyl-N-(2-methylphenyl)-2-(4-methylphenyl)acetamide
CID 3610846
[2-(4-bromo-3-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83083373
N-ethyl-2-(3-hydroxyazetidin-1-yl)-N-(2-methylphenyl)acetamide
CID 63282299

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethyl-2-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [2-(N-ethyl-2-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (CID 83082743) is [2-(N-ethyl-2-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [2-(N-ethyl-2-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [2-(N-ethyl-2-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCC(=O)N(CC)c1ccccc1C.
What is the InChIKey of [2-(N-ethyl-2-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is INCUBLQSIFKBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-3-18(10-7-5-4-6-9(10)2)11(19)8-20-13(16)17-12(14)15/h4-7H,3,8H2,1-2H3,(H5,14,15,16,17).
What are the key properties of [2-(N-ethyl-2-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
[2-(N-ethyl-2-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 293.40 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethyl-2-methylanilino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).