[(E)-2-aminoethenyl] N'-[3-[1-(methylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]carbamimidothioate

C21H24N4O6S2 — CID 142937408

IUPAC[(E)-2-aminoethenyl] N'-[3-[1-(methylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]carbamimidothioate
SMILESCNC(=O)C(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)/N=C(\N)S/C=C/N)c1
InChIInChI=1S/C21H24N4O6S2/c1-13(19(26)24-2)30-16-10-14(20(27)25-21(23)32-9-8-22)11-17(12-16)31-15-4-6-18(7-5-15)33(3,28)29/h4-13H,22H2,1-3H3,(H,24,26)(H2,23,25,27)/b9-8+
InChIKeyYMSKHKXIKIVJGP-CMDGGOBGSA-N
MW492.58 g/mol
LogP2.01
Rot. Bonds8

About [(E)-2-aminoethenyl] N'-[3-[1-(methylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]carbamimidothioate

[(E)-2-aminoethenyl] N'-[3-[1-(methylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]carbamimidothioate (PubChem CID 142937408) has the molecular formula C21H24N4O6S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is [(E)-2-aminoethenyl] N'-[3-[1-(methylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]carbamimidothioate.

Molecular Properties

Compound Name[(E)-2-aminoethenyl] N'-[3-[1-(methylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]carbamimidothioate
PubChem CID142937408
Molecular FormulaC21H24N4O6S2
Molecular Weight492.58 g/mol
Exact Mass492.11
IUPAC Name[(E)-2-aminoethenyl] N'-[3-[1-(methylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]carbamimidothioate
SMILESCNC(=O)C(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)/N=C(\N)S/C=C/N)c1
InChIInChI=1S/C21H24N4O6S2/c1-13(19(26)24-2)30-16-10-14(20(27)25-21(23)32-9-8-22)11-17(12-16)31-15-4-6-18(7-5-15)33(3,28)29/h4-13H,22H2,1-3H3,(H,24,26)(H2,23,25,27)/b9-8+
InChIKeyYMSKHKXIKIVJGP-CMDGGOBGSA-N
XLogP2.01
TPSA163.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E)-2-aminoethenyl] N'-[3-[1-(methylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59404949
2-(3,5-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 133165675
(2S)-2-[3-[[(Z)-3-aminobut-2-enyl]amino]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol
CID 143151989
methyl 6-[3-[[amino(ethenylsulfanyl)methylidene]carbamoyl]-5-propan-2-yloxyphenoxy]pyridine-3-carboxylate
CID 142937409
N-(3-chloro-4-cyanophenyl)-2-(4-methylsulfonylphenoxy)propanamide
CID 51236662
3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59649435
(2R)-N-methyl-2-naphthalen-2-yloxypropanamide
CID 42561231
3-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 45268965
[5-[[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoyl]amino]-1,3,4-thiadiazol-2-yl]phosphonic acid
CID 58528873
2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-methylpropanamide
CID 43117252

Frequently Asked Questions

What is the IUPAC name of [(E)-2-aminoethenyl] N'-[3-[1-(methylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]carbamimidothioate?
The IUPAC name of [(E)-2-aminoethenyl] N'-[3-[1-(methylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]carbamimidothioate (CID 142937408) is [(E)-2-aminoethenyl] N'-[3-[1-(methylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]carbamimidothioate.
What is the SMILES notation for [(E)-2-aminoethenyl] N'-[3-[1-(methylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]carbamimidothioate?
The canonical SMILES for [(E)-2-aminoethenyl] N'-[3-[1-(methylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]carbamimidothioate is CNC(=O)C(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)/N=C(\N)S/C=C/N)c1.
What is the InChIKey of [(E)-2-aminoethenyl] N'-[3-[1-(methylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]carbamimidothioate?
The InChIKey is YMSKHKXIKIVJGP-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H24N4O6S2/c1-13(19(26)24-2)30-16-10-14(20(27)25-21(23)32-9-8-22)11-17(12-16)31-15-4-6-18(7-5-15)33(3,28)29/h4-13H,22H2,1-3H3,(H,24,26)(H2,23,25,27)/b9-8+.
What are the key properties of [(E)-2-aminoethenyl] N'-[3-[1-(methylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]carbamimidothioate?
[(E)-2-aminoethenyl] N'-[3-[1-(methylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]carbamimidothioate has a molecular weight of 492.58 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-aminoethenyl] N'-[3-[1-(methylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]carbamimidothioate is sourced from PubChem (CID 142937408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).