N-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide

C13H11BrN4OS — CID 6880658

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C13H11BrN4OS/c14-11-4-2-10(3-5-11)8-17-18-12(19)9-20-13-15-6-1-7-16-13/h1-8H,9H2,(H,18,19)/b17-8+
InChIKeyWPBPYCRARAEFAS-CAOOACKPSA-N
MW351.23 g/mol
LogP2.48
Rot. Bonds5

About N-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide

N-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 6880658) has the molecular formula C13H11BrN4OS and a molecular weight of 351.23 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID6880658
Molecular FormulaC13H11BrN4OS
Molecular Weight351.23 g/mol
Exact Mass349.98
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C13H11BrN4OS/c14-11-4-2-10(3-5-11)8-17-18-12(19)9-20-13-15-6-1-7-16-13/h1-8H,9H2,(H,18,19)/b17-8+
InChIKeyWPBPYCRARAEFAS-CAOOACKPSA-N
XLogP2.48
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]benzoate
CID 5400623
N-[(E)-(4-bromophenyl)methylideneamino]-2-quinolin-8-ylsulfanylacetamide
CID 6882442
tert-butyl 2-[4-[[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate
CID 1250167
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
CID 6896503
N-[[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
CID 1278365
N-[(4-chlorophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 749023
N,N'-bis[(4-bromophenyl)methylideneamino]heptanediamide
CID 3539768
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 5431604
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 135558905
N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide
CID 27191296
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide
CID 5344448
N-[(4-bromophenyl)methylideneamino]-2-(2,6-dimethylquinolin-4-yl)sulfanylacetamide
CID 3141494

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide (CID 6880658) is N-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)N/N=C/c1ccc(Br)cc1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is WPBPYCRARAEFAS-CAOOACKPSA-N. The full InChI is InChI=1S/C13H11BrN4OS/c14-11-4-2-10(3-5-11)8-17-18-12(19)9-20-13-15-6-1-7-16-13/h1-8H,9H2,(H,18,19)/b17-8+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide?
N-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 351.23 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 6880658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).