3,5-dichloro-4-pyrimidin-4-ylsulfanylaniline

C10H7Cl2N3S — CID 106891354

IUPAC3,5-dichloro-4-pyrimidin-4-ylsulfanylaniline
SMILESNc1cc(Cl)c(Sc2ccncn2)c(Cl)c1
InChIInChI=1S/C10H7Cl2N3S/c11-7-3-6(13)4-8(12)10(7)16-9-1-2-14-5-15-9/h1-5H,13H2
InChIKeyFWCCVUSHIVGEIS-UHFFFAOYSA-N
MW272.16 g/mol
LogP3.52
Rot. Bonds2

About 3,5-dichloro-4-pyrimidin-4-ylsulfanylaniline

3,5-dichloro-4-pyrimidin-4-ylsulfanylaniline (PubChem CID 106891354) has the molecular formula C10H7Cl2N3S and a molecular weight of 272.16 g/mol. Its IUPAC name is 3,5-dichloro-4-pyrimidin-4-ylsulfanylaniline.

Molecular Properties

Compound Name3,5-dichloro-4-pyrimidin-4-ylsulfanylaniline
PubChem CID106891354
Molecular FormulaC10H7Cl2N3S
Molecular Weight272.16 g/mol
Exact Mass270.97
IUPAC Name3,5-dichloro-4-pyrimidin-4-ylsulfanylaniline
SMILESNc1cc(Cl)c(Sc2ccncn2)c(Cl)c1
InChIInChI=1S/C10H7Cl2N3S/c11-7-3-6(13)4-8(12)10(7)16-9-1-2-14-5-15-9/h1-5H,13H2
InChIKeyFWCCVUSHIVGEIS-UHFFFAOYSA-N
XLogP3.52
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-chloro-2-pyrimidin-4-ylsulfanylbenzoic acid
CID 107198741
3-amino-5-pyrimidin-4-ylsulfanylbenzenesulfonamide
CID 63697265
2-chloro-4-pyrimidin-4-ylsulfanylpyrimidine
CID 63697644
2-tert-butyl-6-pyrimidin-4-ylsulfanylpyrimidin-4-amine
CID 80963270
4-chloro-2-methyl-6-pyrimidin-4-ylsulfanylpyrimidine
CID 63698531
(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methanamine
CID 63696942
3,5-dichloro-4-(1H-imidazol-2-ylsulfanyl)aniline
CID 107779410
2-ethoxy-4-pyrimidin-4-ylsulfanylaniline
CID 63696377
2-pyrimidin-4-ylsulfanyl-1,3-benzothiazol-6-amine
CID 61371413
CID 174458213
CID 174458213
5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoic acid
CID 107198800
4-chloro-5-methyl-6-pyrimidin-4-ylsulfanylpyrimidine
CID 63732721

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-pyrimidin-4-ylsulfanylaniline?
The IUPAC name of 3,5-dichloro-4-pyrimidin-4-ylsulfanylaniline (CID 106891354) is 3,5-dichloro-4-pyrimidin-4-ylsulfanylaniline.
What is the SMILES notation for 3,5-dichloro-4-pyrimidin-4-ylsulfanylaniline?
The canonical SMILES for 3,5-dichloro-4-pyrimidin-4-ylsulfanylaniline is Nc1cc(Cl)c(Sc2ccncn2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-pyrimidin-4-ylsulfanylaniline?
The InChIKey is FWCCVUSHIVGEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3S/c11-7-3-6(13)4-8(12)10(7)16-9-1-2-14-5-15-9/h1-5H,13H2.
What are the key properties of 3,5-dichloro-4-pyrimidin-4-ylsulfanylaniline?
3,5-dichloro-4-pyrimidin-4-ylsulfanylaniline has a molecular weight of 272.16 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-pyrimidin-4-ylsulfanylaniline is sourced from PubChem (CID 106891354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).