N'-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]-2-chloroethanimidamide

C12H10BrClN4S — CID 169366488

IUPACN'-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1ccc(Sc2ncc(Br)cn2)cc1
InChIInChI=1S/C12H10BrClN4S/c13-8-6-16-12(17-7-8)19-10-3-1-9(2-4-10)18-11(15)5-14/h1-4,6-7H,5H2,(H2,15,18)
InChIKeyJPFPBWCCDMYSBC-UHFFFAOYSA-N
MW357.66 g/mol
LogP3.62
Rot. Bonds4

About N'-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]-2-chloroethanimidamide

N'-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]-2-chloroethanimidamide (PubChem CID 169366488) has the molecular formula C12H10BrClN4S and a molecular weight of 357.66 g/mol. Its IUPAC name is N'-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]-2-chloroethanimidamide
PubChem CID169366488
Molecular FormulaC12H10BrClN4S
Molecular Weight357.66 g/mol
Exact Mass355.95
IUPAC NameN'-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1ccc(Sc2ncc(Br)cn2)cc1
InChIInChI=1S/C12H10BrClN4S/c13-8-6-16-12(17-7-8)19-10-3-1-9(2-4-10)18-11(15)5-14/h1-4,6-7H,5H2,(H2,15,18)
InChIKeyJPFPBWCCDMYSBC-UHFFFAOYSA-N
XLogP3.62
TPSA64.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.66
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]-2-chloroethanimidamide?
The IUPAC name of N'-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]-2-chloroethanimidamide (CID 169366488) is N'-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]-2-chloroethanimidamide.
What is the SMILES notation for N'-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]-2-chloroethanimidamide?
The canonical SMILES for N'-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]-2-chloroethanimidamide is N/C(CCl)=N/c1ccc(Sc2ncc(Br)cn2)cc1.
What is the InChIKey of N'-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]-2-chloroethanimidamide?
The InChIKey is JPFPBWCCDMYSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN4S/c13-8-6-16-12(17-7-8)19-10-3-1-9(2-4-10)18-11(15)5-14/h1-4,6-7H,5H2,(H2,15,18).
What are the key properties of N'-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]-2-chloroethanimidamide?
N'-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]-2-chloroethanimidamide has a molecular weight of 357.66 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]-2-chloroethanimidamide is sourced from PubChem (CID 169366488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).