4-benzylsulfanyl-5-chloropyrimidin-2-amine

C11H10ClN3S — CID 80887728

IUPAC4-benzylsulfanyl-5-chloropyrimidin-2-amine
SMILESNc1ncc(Cl)c(SCc2ccccc2)n1
InChIInChI=1S/C11H10ClN3S/c12-9-6-14-11(13)15-10(9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,14,15)
InChIKeyHXQDASYDERBZOE-UHFFFAOYSA-N
MW251.74 g/mol
LogP3.00
Rot. Bonds3

About 4-benzylsulfanyl-5-chloropyrimidin-2-amine

4-benzylsulfanyl-5-chloropyrimidin-2-amine (PubChem CID 80887728) has the molecular formula C11H10ClN3S and a molecular weight of 251.74 g/mol. Its IUPAC name is 4-benzylsulfanyl-5-chloropyrimidin-2-amine.

Molecular Properties

Compound Name4-benzylsulfanyl-5-chloropyrimidin-2-amine
PubChem CID80887728
Molecular FormulaC11H10ClN3S
Molecular Weight251.74 g/mol
Exact Mass251.03
IUPAC Name4-benzylsulfanyl-5-chloropyrimidin-2-amine
SMILESNc1ncc(Cl)c(SCc2ccccc2)n1
InChIInChI=1S/C11H10ClN3S/c12-9-6-14-11(13)15-10(9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,14,15)
InChIKeyHXQDASYDERBZOE-UHFFFAOYSA-N
XLogP3.00
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-({2-[(4-Methylphenyl)thio]ethyl}thio)pyrimidine
CID 2948897
2-Phenyl-4-(2-propen-1-ylthio)-pyrimidine
CID 96753
4-[(2,4-Dichlorophenyl)methylsulfanyl]pyrimidin-2-amine
CID 238735
2-{[(2-Chlorophenyl)methyl]sulfanyl}pyrimidine
CID 894244
2-Benzylsulfanylpyrimidine
CID 472960
2-[(4-Chlorobenzyl)thio]pyrimidine
CID 893822
2-(Allylsulfanyl)-5-phenylpyrimidine
CID 5162256
2-Chloro-4-[(4-methylphenyl)sulfanyl]pyrimidine
CID 18327475
2-[(4-Phenylbutyl)sulfanyl]pyrimidin-4-amine
CID 309817
4-Amino-2-phenethylsulfanyl-pyrimidine-5-carbonitrile
CID 655670
2-[(2-Chloro-4-fluorophenyl)methylsulfanyl]pyrimidine
CID 886095
2-[(4-Chlorophenyl)methylsulfanyl]pyrimidin-4-amine
CID 308484

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-5-chloropyrimidin-2-amine?
The IUPAC name of 4-benzylsulfanyl-5-chloropyrimidin-2-amine (CID 80887728) is 4-benzylsulfanyl-5-chloropyrimidin-2-amine.
What is the SMILES notation for 4-benzylsulfanyl-5-chloropyrimidin-2-amine?
The canonical SMILES for 4-benzylsulfanyl-5-chloropyrimidin-2-amine is Nc1ncc(Cl)c(SCc2ccccc2)n1.
What is the InChIKey of 4-benzylsulfanyl-5-chloropyrimidin-2-amine?
The InChIKey is HXQDASYDERBZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3S/c12-9-6-14-11(13)15-10(9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,14,15).
What are the key properties of 4-benzylsulfanyl-5-chloropyrimidin-2-amine?
4-benzylsulfanyl-5-chloropyrimidin-2-amine has a molecular weight of 251.74 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-5-chloropyrimidin-2-amine is sourced from PubChem (CID 80887728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).