[(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate

C9H16F2N2O2S — CID 88842126

IUPAC[(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
SMILESCNC(=O)O/N=C(\CSC(F)F)C(C)(C)C
InChIInChI=1S/C9H16F2N2O2S/c1-9(2,3)6(5-16-7(10)11)13-15-8(14)12-4/h7H,5H2,1-4H3,(H,12,14)/b13-6+
InChIKeyNRHBAYGQVKGIAF-AWNIVKPZSA-N
MW254.30 g/mol
LogP2.70
Rot. Bonds4

About [(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate

[(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate (PubChem CID 88842126) has the molecular formula C9H16F2N2O2S and a molecular weight of 254.30 g/mol. Its IUPAC name is [(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate.

Molecular Properties

Compound Name[(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
PubChem CID88842126
Molecular FormulaC9H16F2N2O2S
Molecular Weight254.30 g/mol
Exact Mass254.09
IUPAC Name[(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
SMILESCNC(=O)O/N=C(\CSC(F)F)C(C)(C)C
InChIInChI=1S/C9H16F2N2O2S/c1-9(2,3)6(5-16-7(10)11)13-15-8(14)12-4/h7H,5H2,1-4H3,(H,12,14)/b13-6+
InChIKeyNRHBAYGQVKGIAF-AWNIVKPZSA-N
XLogP2.70
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate 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-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 88794425
[[1-(2-ethenylsulfanylethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
CID 54324609
[[1-(2-methoxyethoxy)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
CID 54359627
2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate
CID 87221909
[(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 54563020
methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate
CID 173449403
[[1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-ylidene]amino] N-methylcarbamate
CID 71394467
ethenyl N-(methylcarbamoyloxy)propanimidothioate
CID 173461502
[(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate
CID 173461480
[(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate
CID 12629016
(2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate
CID 57103817
[(1,1-difluoro-3,3-dimethyl-1-sulfanylpentan-2-ylidene)amino] N-methylcarbamate
CID 173452366

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate?
The IUPAC name of [(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate (CID 88842126) is [(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate.
What is the SMILES notation for [(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate?
The canonical SMILES for [(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate is CNC(=O)O/N=C(\CSC(F)F)C(C)(C)C.
What is the InChIKey of [(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate?
The InChIKey is NRHBAYGQVKGIAF-AWNIVKPZSA-N. The full InChI is InChI=1S/C9H16F2N2O2S/c1-9(2,3)6(5-16-7(10)11)13-15-8(14)12-4/h7H,5H2,1-4H3,(H,12,14)/b13-6+.
What are the key properties of [(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate?
[(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate has a molecular weight of 254.30 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate is sourced from PubChem (CID 88842126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).