(4-chloro-2-pyrimidin-2-ylphenyl)-imino-phenyl-λ4-sulfane

C16H12ClN3S — CID 154128908

IUPAC(4-chloro-2-pyrimidin-2-ylphenyl)-imino-phenyl-λ4-sulfane
SMILES[H]/N=S(\c1ccccc1)c1ccc(Cl)cc1-c1ncccn1
InChIInChI=1S/C16H12ClN3S/c17-12-7-8-15(21(18)13-5-2-1-3-6-13)14(11-12)16-19-9-4-10-20-16/h1-11,18H
InChIKeyUBZCAZMSXFWHAT-UHFFFAOYSA-N
MW313.81 g/mol
LogP4.60
Rot. Bonds3

About (4-chloro-2-pyrimidin-2-ylphenyl)-imino-phenyl-λ4-sulfane

(4-chloro-2-pyrimidin-2-ylphenyl)-imino-phenyl-λ4-sulfane (PubChem CID 154128908) has the molecular formula C16H12ClN3S and a molecular weight of 313.81 g/mol. Its IUPAC name is (4-chloro-2-pyrimidin-2-ylphenyl)-imino-phenyl-λ4-sulfane.

Molecular Properties

Compound Name(4-chloro-2-pyrimidin-2-ylphenyl)-imino-phenyl-λ4-sulfane
PubChem CID154128908
Molecular FormulaC16H12ClN3S
Molecular Weight313.81 g/mol
Exact Mass313.04
IUPAC Name(4-chloro-2-pyrimidin-2-ylphenyl)-imino-phenyl-λ4-sulfane
SMILES[H]/N=S(\c1ccccc1)c1ccc(Cl)cc1-c1ncccn1
InChIInChI=1S/C16H12ClN3S/c17-12-7-8-15(21(18)13-5-2-1-3-6-13)14(11-12)16-19-9-4-10-20-16/h1-11,18H
InChIKeyUBZCAZMSXFWHAT-UHFFFAOYSA-N
XLogP4.60
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-pyrimidin-2-ylphenyl)-imino-phenyl-λ4-sulfane?
The IUPAC name of (4-chloro-2-pyrimidin-2-ylphenyl)-imino-phenyl-λ4-sulfane (CID 154128908) is (4-chloro-2-pyrimidin-2-ylphenyl)-imino-phenyl-λ4-sulfane.
What is the SMILES notation for (4-chloro-2-pyrimidin-2-ylphenyl)-imino-phenyl-λ4-sulfane?
The canonical SMILES for (4-chloro-2-pyrimidin-2-ylphenyl)-imino-phenyl-λ4-sulfane is [H]/N=S(\c1ccccc1)c1ccc(Cl)cc1-c1ncccn1.
What is the InChIKey of (4-chloro-2-pyrimidin-2-ylphenyl)-imino-phenyl-λ4-sulfane?
The InChIKey is UBZCAZMSXFWHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3S/c17-12-7-8-15(21(18)13-5-2-1-3-6-13)14(11-12)16-19-9-4-10-20-16/h1-11,18H.
What are the key properties of (4-chloro-2-pyrimidin-2-ylphenyl)-imino-phenyl-λ4-sulfane?
(4-chloro-2-pyrimidin-2-ylphenyl)-imino-phenyl-λ4-sulfane has a molecular weight of 313.81 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-pyrimidin-2-ylphenyl)-imino-phenyl-λ4-sulfane is sourced from PubChem (CID 154128908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).