S-[4-chloro-6-[(4-chlorophenyl)methylamino]pyrimidin-2-yl] ethanethioate

C13H11Cl2N3OS — CID 91040644

IUPACS-[4-chloro-6-[(4-chlorophenyl)methylamino]pyrimidin-2-yl] ethanethioate
SMILESCC(=O)Sc1nc(Cl)cc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H11Cl2N3OS/c1-8(19)20-13-17-11(15)6-12(18-13)16-7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,16,17,18)
InChIKeyWYMQETMNTPLRQR-UHFFFAOYSA-N
MW328.22 g/mol
LogP4.03
Rot. Bonds4

About S-[4-chloro-6-[(4-chlorophenyl)methylamino]pyrimidin-2-yl] ethanethioate

S-[4-chloro-6-[(4-chlorophenyl)methylamino]pyrimidin-2-yl] ethanethioate (PubChem CID 91040644) has the molecular formula C13H11Cl2N3OS and a molecular weight of 328.22 g/mol. Its IUPAC name is S-[4-chloro-6-[(4-chlorophenyl)methylamino]pyrimidin-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[4-chloro-6-[(4-chlorophenyl)methylamino]pyrimidin-2-yl] ethanethioate
PubChem CID91040644
Molecular FormulaC13H11Cl2N3OS
Molecular Weight328.22 g/mol
Exact Mass327.00
IUPAC NameS-[4-chloro-6-[(4-chlorophenyl)methylamino]pyrimidin-2-yl] ethanethioate
SMILESCC(=O)Sc1nc(Cl)cc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H11Cl2N3OS/c1-8(19)20-13-17-11(15)6-12(18-13)16-7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,16,17,18)
InChIKeyWYMQETMNTPLRQR-UHFFFAOYSA-N
XLogP4.03
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine
CID 4190856
6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine
CID 80542468
4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80765688
4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
CID 18388121
2-chloro-6-[(4-chlorophenyl)methylamino]pyridine-4-carbonitrile
CID 83074582
6-[(4-chlorophenyl)methylamino]-N,N-diethyl-2-methylpyrimidine-4-carboxamide
CID 109370085
4-N-tert-butyl-6-N-[(4-chlorophenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872702
2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carboxylic acid
CID 43343670
6-chloro-2-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 118937016
1-[4-[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112914975
N-benzyl-6-chloro-2-ethylpyrimidin-4-amine
CID 80935618
4-[[[6-chloro-2-(ethoxymethyl)pyrimidin-4-yl]amino]methyl]phenol
CID 106196664

Frequently Asked Questions

What is the IUPAC name of S-[4-chloro-6-[(4-chlorophenyl)methylamino]pyrimidin-2-yl] ethanethioate?
The IUPAC name of S-[4-chloro-6-[(4-chlorophenyl)methylamino]pyrimidin-2-yl] ethanethioate (CID 91040644) is S-[4-chloro-6-[(4-chlorophenyl)methylamino]pyrimidin-2-yl] ethanethioate.
What is the SMILES notation for S-[4-chloro-6-[(4-chlorophenyl)methylamino]pyrimidin-2-yl] ethanethioate?
The canonical SMILES for S-[4-chloro-6-[(4-chlorophenyl)methylamino]pyrimidin-2-yl] ethanethioate is CC(=O)Sc1nc(Cl)cc(NCc2ccc(Cl)cc2)n1.
What is the InChIKey of S-[4-chloro-6-[(4-chlorophenyl)methylamino]pyrimidin-2-yl] ethanethioate?
The InChIKey is WYMQETMNTPLRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3OS/c1-8(19)20-13-17-11(15)6-12(18-13)16-7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3,(H,16,17,18).
What are the key properties of S-[4-chloro-6-[(4-chlorophenyl)methylamino]pyrimidin-2-yl] ethanethioate?
S-[4-chloro-6-[(4-chlorophenyl)methylamino]pyrimidin-2-yl] ethanethioate has a molecular weight of 328.22 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-chloro-6-[(4-chlorophenyl)methylamino]pyrimidin-2-yl] ethanethioate is sourced from PubChem (CID 91040644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).