[(E)-(3-methoxy-3-methylbutan-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate

C9H15Cl3N2O3S — CID 88799958

IUPAC[(E)-(3-methoxy-3-methylbutan-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate
SMILESCOC(C)(C)/C(C)=N/OC(=O)N(C)SC(Cl)(Cl)Cl
InChIInChI=1S/C9H15Cl3N2O3S/c1-6(8(2,3)16-5)13-17-7(15)14(4)18-9(10,11)12/h1-5H3/b13-6+
InChIKeyQLMDGGXESWERER-AWNIVKPZSA-N
MW337.66 g/mol
LogP3.83
Rot. Bonds4

About [(E)-(3-methoxy-3-methylbutan-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate

[(E)-(3-methoxy-3-methylbutan-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate (PubChem CID 88799958) has the molecular formula C9H15Cl3N2O3S and a molecular weight of 337.66 g/mol. Its IUPAC name is [(E)-(3-methoxy-3-methylbutan-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate.

Molecular Properties

Compound Name[(E)-(3-methoxy-3-methylbutan-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate
PubChem CID88799958
Molecular FormulaC9H15Cl3N2O3S
Molecular Weight337.66 g/mol
Exact Mass335.99
IUPAC Name[(E)-(3-methoxy-3-methylbutan-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate
SMILESCOC(C)(C)/C(C)=N/OC(=O)N(C)SC(Cl)(Cl)Cl
InChIInChI=1S/C9H15Cl3N2O3S/c1-6(8(2,3)16-5)13-17-7(15)14(4)18-9(10,11)12/h1-5H3/b13-6+
InChIKeyQLMDGGXESWERER-AWNIVKPZSA-N
XLogP3.83
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.66
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-(3-methoxy-3-methylbutan-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate 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

(1-tert-butylsulfanylpropan-2-ylideneamino) N-methyl-N-(trichloromethylsulfanyl)carbamate
CID 54471978
N-methyl-N-(trichloromethylsulfanyl)carbamoyl chloride
CID 13422541
[(E)-(3,3-dimethyl-1,4-dithian-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate
CID 24837726
[(E)-(3-methoxy-3-methylbutan-2-ylidene)amino]urea
CID 122235607
propan-2-yl N-[methyl-[[methyl-(1-propan-2-ylsulfanylethylideneamino)oxycarbonylamino]disulfanyl]carbamoyl]oxyethanimidothioate
CID 57076311
[(2-methyl-2-methylsulfanylpropylidene)amino] N-(dimethylaminosulfanyl)-N-methylcarbamate
CID 54003718
methyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 143167326
methyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 5486289
methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate
CID 24837947
1-hydroxy-3-methoxy-3-methylbutan-2-one
CID 126974632
methyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate
CID 5360870
[(2,2-dimethyl-1-pyrazol-1-ylpropylidene)amino] N-methyl-N-methylsulfanylcarbamate
CID 54070240

Frequently Asked Questions

What is the IUPAC name of [(E)-(3-methoxy-3-methylbutan-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate?
The IUPAC name of [(E)-(3-methoxy-3-methylbutan-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate (CID 88799958) is [(E)-(3-methoxy-3-methylbutan-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate.
What is the SMILES notation for [(E)-(3-methoxy-3-methylbutan-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate?
The canonical SMILES for [(E)-(3-methoxy-3-methylbutan-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate is COC(C)(C)/C(C)=N/OC(=O)N(C)SC(Cl)(Cl)Cl.
What is the InChIKey of [(E)-(3-methoxy-3-methylbutan-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate?
The InChIKey is QLMDGGXESWERER-AWNIVKPZSA-N. The full InChI is InChI=1S/C9H15Cl3N2O3S/c1-6(8(2,3)16-5)13-17-7(15)14(4)18-9(10,11)12/h1-5H3/b13-6+.
What are the key properties of [(E)-(3-methoxy-3-methylbutan-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate?
[(E)-(3-methoxy-3-methylbutan-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate has a molecular weight of 337.66 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-methoxy-3-methylbutan-2-ylidene)amino] N-methyl-N-(trichloromethylsulfanyl)carbamate is sourced from PubChem (CID 88799958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).