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

C8H8Cl3N3OS — CID 5103776

IUPACN-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]formamide
SMILESCc1cc(SC(NC=O)C(Cl)(Cl)Cl)ncn1
InChIInChI=1S/C8H8Cl3N3OS/c1-5-2-6(13-3-12-5)16-7(14-4-15)8(9,10)11/h2-4,7H,1H3,(H,14,15)
InChIKeyWVBNXKFXDRDCSO-UHFFFAOYSA-N
MW300.60 g/mol
LogP2.32
Rot. Bonds4

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

N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]formamide (PubChem CID 5103776) has the molecular formula C8H8Cl3N3OS and a molecular weight of 300.60 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]formamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]formamide
PubChem CID5103776
Molecular FormulaC8H8Cl3N3OS
Molecular Weight300.60 g/mol
Exact Mass298.95
IUPAC NameN-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]formamide
SMILESCc1cc(SC(NC=O)C(Cl)(Cl)Cl)ncn1
InChIInChI=1S/C8H8Cl3N3OS/c1-5-2-6(13-3-12-5)16-7(14-4-15)8(9,10)11/h2-4,7H,1H3,(H,14,15)
InChIKeyWVBNXKFXDRDCSO-UHFFFAOYSA-N
XLogP2.32
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.60
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]formamide?
The IUPAC name of N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]formamide (CID 5103776) is N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]formamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]formamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]formamide is Cc1cc(SC(NC=O)C(Cl)(Cl)Cl)ncn1.
What is the InChIKey of N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]formamide?
The InChIKey is WVBNXKFXDRDCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl3N3OS/c1-5-2-6(13-3-12-5)16-7(14-4-15)8(9,10)11/h2-4,7H,1H3,(H,14,15).
What are the key properties of N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]formamide?
N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]formamide has a molecular weight of 300.60 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(6-methylpyrimidin-4-yl)sulfanylethyl]formamide is sourced from PubChem (CID 5103776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).