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

C10H12Cl3N3O2S — CID 5014488

IUPACethyl N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate
SMILESCCOC(=O)NC(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)
InChIKeyFLKWFBKZQZTUID-UHFFFAOYSA-N
MW344.65 g/mol
LogP3.32
Rot. Bonds4

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

ethyl N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate (PubChem CID 5014488) has the molecular formula C10H12Cl3N3O2S and a molecular weight of 344.65 g/mol. Its IUPAC name is ethyl N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate
PubChem CID5014488
Molecular FormulaC10H12Cl3N3O2S
Molecular Weight344.65 g/mol
Exact Mass342.97
IUPAC Nameethyl N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate
SMILESCCOC(=O)NC(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)
InChIKeyFLKWFBKZQZTUID-UHFFFAOYSA-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

N-{2,2,2-Trichloro-1-[(6-methylpyrimidin-4-YL)sulfanyl]ethyl}formamide
CID 5103776
2,2-dimethyl-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-ylthio)ethyl]propanamid e
CID 3369224
3-methyl-N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]butanamide
CID 3910270
2-Methylamino-4-(2-methoxyethylthio)-6-methylpyrimidine
CID 20189878
Methyl 2-(6-methylpyrimidin-4-ylthio)acetate
CID 1408699
Ethyl [(6-methyl-4-pyrimidinyl)sulfanyl]acetate
CID 1408700
2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]propanamide
CID 1539799
2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]propanamide
CID 1539800
2-methyl-N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]propanamide
CID 1539969
2-methyl-N-[(1S)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]propanamide
CID 1539970
3-methyl-N-[(1R)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]butanamide
CID 2123662
3-methyl-N-[(1S)-2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]butanamide
CID 2123663

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate?
The IUPAC name of ethyl N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate (CID 5014488) is ethyl N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate.
What is the SMILES notation for ethyl N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate?
The canonical SMILES for ethyl N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate is CCOC(=O)NC(Sc1cc(C)ncn1)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate?
The InChIKey is FLKWFBKZQZTUID-UHFFFAOYSA-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).
What are the key properties of ethyl N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate?
ethyl N-[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-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]carbamate is sourced from PubChem (CID 5014488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).