N-[(3E)-3-[[2-[(E)-C-carbamothioyl-N-methoxycarbonimidoyl]-6-methylphenyl]methoxyimino]butan-2-ylidene]formamide

C16H20N4O3S — CID 59939733

IUPACN-[(3E)-3-[[2-[(E)-C-carbamothioyl-N-methoxycarbonimidoyl]-6-methylphenyl]methoxyimino]butan-2-ylidene]formamide
SMILESCO/N=C(/C(N)=S)c1cccc(C)c1CO/N=C(C)/C(C)=N/C=O
InChIInChI=1S/C16H20N4O3S/c1-10-6-5-7-13(15(16(17)24)20-22-4)14(10)8-23-19-12(3)11(2)18-9-21/h5-7,9H,8H2,1-4H3,(H2,17,24)/b18-11+,19-12+,20-15+
InChIKeyNMNCBQGMBRIPKN-AMWFLLJVSA-N
MW348.43 g/mol
LogP2.14
Rot. Bonds8

About N-[(3E)-3-[[2-[(E)-C-carbamothioyl-N-methoxycarbonimidoyl]-6-methylphenyl]methoxyimino]butan-2-ylidene]formamide

N-[(3E)-3-[[2-[(E)-C-carbamothioyl-N-methoxycarbonimidoyl]-6-methylphenyl]methoxyimino]butan-2-ylidene]formamide (PubChem CID 59939733) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is N-[(3E)-3-[[2-[(E)-C-carbamothioyl-N-methoxycarbonimidoyl]-6-methylphenyl]methoxyimino]butan-2-ylidene]formamide.

Molecular Properties

Compound NameN-[(3E)-3-[[2-[(E)-C-carbamothioyl-N-methoxycarbonimidoyl]-6-methylphenyl]methoxyimino]butan-2-ylidene]formamide
PubChem CID59939733
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC NameN-[(3E)-3-[[2-[(E)-C-carbamothioyl-N-methoxycarbonimidoyl]-6-methylphenyl]methoxyimino]butan-2-ylidene]formamide
SMILESCO/N=C(/C(N)=S)c1cccc(C)c1CO/N=C(C)/C(C)=N/C=O
InChIInChI=1S/C16H20N4O3S/c1-10-6-5-7-13(15(16(17)24)20-22-4)14(10)8-23-19-12(3)11(2)18-9-21/h5-7,9H,8H2,1-4H3,(H2,17,24)/b18-11+,19-12+,20-15+
InChIKeyNMNCBQGMBRIPKN-AMWFLLJVSA-N
XLogP2.14
TPSA98.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[2-[[(Z)-3-formyliminobutan-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 54286590
methyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 162729367
methyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 162729233
(2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162729370
(2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide
CID 22944331
2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid
CID 175357372
methyl (2E)-2-[2-[[(E)-1-(2-fluoro-6-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024116
(2E)-2-[2-[[(E)-[3-amino-5-oxo-5-[3-(trifluoromethyl)phenyl]pent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162729293
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-pyridin-4-ylethylideneamino]oxymethyl]phenyl]acetate
CID 162729279
methyl (2E)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157023853
methyl (2E)-2-[2-[[(E)-1-(2,3-difluoro-5-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 166815558
methyl (2E)-2-[2-[[(E)-1-(2-ethoxyphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024244

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-[[2-[(E)-C-carbamothioyl-N-methoxycarbonimidoyl]-6-methylphenyl]methoxyimino]butan-2-ylidene]formamide?
The IUPAC name of N-[(3E)-3-[[2-[(E)-C-carbamothioyl-N-methoxycarbonimidoyl]-6-methylphenyl]methoxyimino]butan-2-ylidene]formamide (CID 59939733) is N-[(3E)-3-[[2-[(E)-C-carbamothioyl-N-methoxycarbonimidoyl]-6-methylphenyl]methoxyimino]butan-2-ylidene]formamide.
What is the SMILES notation for N-[(3E)-3-[[2-[(E)-C-carbamothioyl-N-methoxycarbonimidoyl]-6-methylphenyl]methoxyimino]butan-2-ylidene]formamide?
The canonical SMILES for N-[(3E)-3-[[2-[(E)-C-carbamothioyl-N-methoxycarbonimidoyl]-6-methylphenyl]methoxyimino]butan-2-ylidene]formamide is CO/N=C(/C(N)=S)c1cccc(C)c1CO/N=C(C)/C(C)=N/C=O.
What is the InChIKey of N-[(3E)-3-[[2-[(E)-C-carbamothioyl-N-methoxycarbonimidoyl]-6-methylphenyl]methoxyimino]butan-2-ylidene]formamide?
The InChIKey is NMNCBQGMBRIPKN-AMWFLLJVSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-10-6-5-7-13(15(16(17)24)20-22-4)14(10)8-23-19-12(3)11(2)18-9-21/h5-7,9H,8H2,1-4H3,(H2,17,24)/b18-11+,19-12+,20-15+.
What are the key properties of N-[(3E)-3-[[2-[(E)-C-carbamothioyl-N-methoxycarbonimidoyl]-6-methylphenyl]methoxyimino]butan-2-ylidene]formamide?
N-[(3E)-3-[[2-[(E)-C-carbamothioyl-N-methoxycarbonimidoyl]-6-methylphenyl]methoxyimino]butan-2-ylidene]formamide has a molecular weight of 348.43 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-[[2-[(E)-C-carbamothioyl-N-methoxycarbonimidoyl]-6-methylphenyl]methoxyimino]butan-2-ylidene]formamide is sourced from PubChem (CID 59939733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).