N-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)benzamide

C13H10Cl3N3OS — CID 2830410

IUPACN-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)benzamide
SMILESO=C(NC(Sc1ccncn1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C13H10Cl3N3OS/c14-13(15,16)12(21-10-6-7-17-8-18-10)19-11(20)9-4-2-1-3-5-9/h1-8,12H,(H,19,20)
InChIKeyWGIVTZHCAHRVCC-UHFFFAOYSA-N
MW362.67 g/mol
LogP3.69
Rot. Bonds4

About N-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)benzamide

N-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)benzamide (PubChem CID 2830410) has the molecular formula C13H10Cl3N3OS and a molecular weight of 362.67 g/mol. Its IUPAC name is N-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)benzamide.

Molecular Properties

Compound NameN-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)benzamide
PubChem CID2830410
Molecular FormulaC13H10Cl3N3OS
Molecular Weight362.67 g/mol
Exact Mass360.96
IUPAC NameN-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)benzamide
SMILESO=C(NC(Sc1ccncn1)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C13H10Cl3N3OS/c14-13(15,16)12(21-10-6-7-17-8-18-10)19-11(20)9-4-2-1-3-5-9/h1-8,12H,(H,19,20)
InChIKeyWGIVTZHCAHRVCC-UHFFFAOYSA-N
XLogP3.69
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.67
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-pyridin-2-ylsulfanylethyl)benzamide
CID 3540666
N-[(1R)-1-[2-[(1S)-1-benzamido-2,2,2-trichloroethyl]sulfanylpyrimidin-4-yl]sulfanyl-2,2,2-trichloroethyl]benzamide
CID 99670539
2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl]propanamide
CID 839935
N-[(1S)-2,2,2-trichloro-1-phenylsulfanylethyl]pyridine-3-carboxamide
CID 1130366
1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one
CID 63698537
4-chloro-N-[(1R)-2,2,2-trichloro-1-phenylsulfanylethyl]benzamide
CID 7038102
1-phenyl-2-pyrimidin-4-ylsulfanylethanone
CID 63698362
3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid
CID 61252592
S-pyrimidin-4-yl N-phenylcarbamothioate
CID 88546954
N-[(1R)-2,2,2-trichloro-1-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 2332953
N-[2,2,2-trichloro-1-[(6-chloro-3-pyridinyl)amino]ethyl]benzamide
CID 123488159
N-(1-benzamido-2-oxo-2-phenylethyl)benzamide
CID 1101094

Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)benzamide?
The IUPAC name of N-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)benzamide (CID 2830410) is N-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)benzamide.
What is the SMILES notation for N-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)benzamide?
The canonical SMILES for N-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)benzamide is O=C(NC(Sc1ccncn1)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of N-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)benzamide?
The InChIKey is WGIVTZHCAHRVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3N3OS/c14-13(15,16)12(21-10-6-7-17-8-18-10)19-11(20)9-4-2-1-3-5-9/h1-8,12H,(H,19,20).
What are the key properties of N-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)benzamide?
N-(2,2,2-trichloro-1-pyrimidin-4-ylsulfanylethyl)benzamide has a molecular weight of 362.67 g/mol, XLogP of 3.69, 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-pyrimidin-4-ylsulfanylethyl)benzamide is sourced from PubChem (CID 2830410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).