ethyl N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate

C10H12Cl3N3O2S — CID 2132794

IUPACethyl N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate
SMILESCCOC(=O)N[C@H](Sc1cc(C)ncn1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3N3O2S/c1-3-18-9(17)16-8(10(11,12)13)19-7-4-6(2)14-5-15-7/h4-5,8H,3H2,1-2H3,(H,16,17)/t8-/m1/s1
InChIKeyFLKWFBKZQZTUID-MRVPVSSYSA-N
MW344.65 g/mol
LogP3.32
Rot. Bonds4

About ethyl N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate

ethyl N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate (PubChem CID 2132794) has the molecular formula C10H12Cl3N3O2S and a molecular weight of 344.65 g/mol. Its IUPAC name is ethyl N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate
PubChem CID2132794
Molecular FormulaC10H12Cl3N3O2S
Molecular Weight344.65 g/mol
Exact Mass342.97
IUPAC Nameethyl N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate
SMILESCCOC(=O)N[C@H](Sc1cc(C)ncn1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3N3O2S/c1-3-18-9(17)16-8(10(11,12)13)19-7-4-6(2)14-5-15-7/h4-5,8H,3H2,1-2H3,(H,16,17)/t8-/m1/s1
InChIKeyFLKWFBKZQZTUID-MRVPVSSYSA-N
XLogP3.32
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.65
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
CID 3089950
ethyl N-[2,2,2-trichloro-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)ethyl]carbamate
CID 3823164
ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate
CID 2887367
(2S)-N-(2-ethoxyphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylpropanamide
CID 1408761
ethyl 2-[2-[2-(6-methylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 46304781
N-(3,5-dichlorophenyl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304688
2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide
CID 46300894
(2R)-2-(6-methylpyrimidin-4-yl)sulfanyl-N-phenylpropanamide
CID 1408751
ethyl N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(ethoxycarbonylamino)ethoxy]phenoxy]ethyl]carbamate
CID 5061853
(6-methylpyrimidin-4-yl) N-(2-amino-2-methylpropyl)carbamate
CID 83823204
N-(4-acetylphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304700
ethyl N-[2,2,2-trichloro-1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]carbamate
CID 3093675

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate?
The IUPAC name of ethyl N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate (CID 2132794) is ethyl N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate.
What is the SMILES notation for ethyl N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate?
The canonical SMILES for ethyl N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate is CCOC(=O)N[C@H](Sc1cc(C)ncn1)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate?
The InChIKey is FLKWFBKZQZTUID-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H12Cl3N3O2S/c1-3-18-9(17)16-8(10(11,12)13)19-7-4-6(2)14-5-15-7/h4-5,8H,3H2,1-2H3,(H,16,17)/t8-/m1/s1.
What are the key properties of ethyl N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate?
ethyl N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate has a molecular weight of 344.65 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate is sourced from PubChem (CID 2132794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).