[(1,1-difluoro-3,3-dimethyl-1-sulfanylpentan-2-ylidene)amino] N-methylcarbamate

C9H16F2N2O2S — CID 173452366

IUPAC[(1,1-difluoro-3,3-dimethyl-1-sulfanylpentan-2-ylidene)amino] N-methylcarbamate
SMILESCCC(C)(C)C(=NOC(=O)NC)C(F)(F)S
InChIInChI=1S/C9H16F2N2O2S/c1-5-8(2,3)6(9(10,11)16)13-15-7(14)12-4/h16H,5H2,1-4H3,(H,12,14)
InChIKeyKJCGCQXRMPINCV-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.66
Rot. Bonds4

About [(1,1-difluoro-3,3-dimethyl-1-sulfanylpentan-2-ylidene)amino] N-methylcarbamate

[(1,1-difluoro-3,3-dimethyl-1-sulfanylpentan-2-ylidene)amino] N-methylcarbamate (PubChem CID 173452366) has the molecular formula C9H16F2N2O2S and a molecular weight of 254.30 g/mol. Its IUPAC name is [(1,1-difluoro-3,3-dimethyl-1-sulfanylpentan-2-ylidene)amino] N-methylcarbamate.

Molecular Properties

Compound Name[(1,1-difluoro-3,3-dimethyl-1-sulfanylpentan-2-ylidene)amino] N-methylcarbamate
PubChem CID173452366
Molecular FormulaC9H16F2N2O2S
Molecular Weight254.30 g/mol
Exact Mass254.09
IUPAC Name[(1,1-difluoro-3,3-dimethyl-1-sulfanylpentan-2-ylidene)amino] N-methylcarbamate
SMILESCCC(C)(C)C(=NOC(=O)NC)C(F)(F)S
InChIInChI=1S/C9H16F2N2O2S/c1-5-8(2,3)6(9(10,11)16)13-15-7(14)12-4/h16H,5H2,1-4H3,(H,12,14)
InChIKeyKJCGCQXRMPINCV-UHFFFAOYSA-N
XLogP2.66
TPSA50.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(3-methyl-3-nitrobutan-2-ylidene)amino] N-methylcarbamate
CID 30150
[(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 54563020
methyl N-(methylcarbamoyloxy)butanimidate
CID 173461577
ethyl N-(methylcarbamoyloxy)ethanimidothioate
CID 29861
[(E)-[3-methyl-3-(methylcarbamoylamino)butan-2-ylidene]amino] N-ethylcarbamate
CID 7639690
[(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
CID 88842126
[(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 88794425
[(E)-[ethyl(methyl)-λ4-sulfanylidene]amino] N-methylcarbamate
CID 11435132
methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate
CID 173449403
[[1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-ylidene]amino] N-methylcarbamate
CID 71394467
(1-ethylsulfonylbutan-2-ylideneamino) N-methylcarbamate
CID 54421868
(2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate
CID 57103817

Frequently Asked Questions

What is the IUPAC name of [(1,1-difluoro-3,3-dimethyl-1-sulfanylpentan-2-ylidene)amino] N-methylcarbamate?
The IUPAC name of [(1,1-difluoro-3,3-dimethyl-1-sulfanylpentan-2-ylidene)amino] N-methylcarbamate (CID 173452366) is [(1,1-difluoro-3,3-dimethyl-1-sulfanylpentan-2-ylidene)amino] N-methylcarbamate.
What is the SMILES notation for [(1,1-difluoro-3,3-dimethyl-1-sulfanylpentan-2-ylidene)amino] N-methylcarbamate?
The canonical SMILES for [(1,1-difluoro-3,3-dimethyl-1-sulfanylpentan-2-ylidene)amino] N-methylcarbamate is CCC(C)(C)C(=NOC(=O)NC)C(F)(F)S.
What is the InChIKey of [(1,1-difluoro-3,3-dimethyl-1-sulfanylpentan-2-ylidene)amino] N-methylcarbamate?
The InChIKey is KJCGCQXRMPINCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O2S/c1-5-8(2,3)6(9(10,11)16)13-15-7(14)12-4/h16H,5H2,1-4H3,(H,12,14).
What are the key properties of [(1,1-difluoro-3,3-dimethyl-1-sulfanylpentan-2-ylidene)amino] N-methylcarbamate?
[(1,1-difluoro-3,3-dimethyl-1-sulfanylpentan-2-ylidene)amino] N-methylcarbamate has a molecular weight of 254.30 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,1-difluoro-3,3-dimethyl-1-sulfanylpentan-2-ylidene)amino] N-methylcarbamate is sourced from PubChem (CID 173452366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).