6-[(2,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine;hydrochloride

C11H14Cl3N3S — CID 2806727

IUPAC6-[(2,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
SMILESCN1CN=C(SCc2ccc(Cl)cc2Cl)NC1.Cl
InChIInChI=1S/C11H13Cl2N3S.ClH/c1-16-6-14-11(15-7-16)17-5-8-2-3-9(12)4-10(8)13;/h2-4H,5-7H2,1H3,(H,14,15);1H
InChIKeyNNNBOXGKOVFAET-UHFFFAOYSA-N
MW326.68 g/mol
LogP3.45
Rot. Bonds2

About 6-[(2,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine;hydrochloride

6-[(2,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine;hydrochloride (PubChem CID 2806727) has the molecular formula C11H14Cl3N3S and a molecular weight of 326.68 g/mol. Its IUPAC name is 6-[(2,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine;hydrochloride.

Molecular Properties

Compound Name6-[(2,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
PubChem CID2806727
Molecular FormulaC11H14Cl3N3S
Molecular Weight326.68 g/mol
Exact Mass325.00
IUPAC Name6-[(2,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
SMILESCN1CN=C(SCc2ccc(Cl)cc2Cl)NC1.Cl
InChIInChI=1S/C11H13Cl2N3S.ClH/c1-16-6-14-11(15-7-16)17-5-8-2-3-9(12)4-10(8)13;/h2-4H,5-7H2,1H3,(H,14,15);1H
InChIKeyNNNBOXGKOVFAET-UHFFFAOYSA-N
XLogP3.45
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.68
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(2,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine;hydrochloride with MolForge

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Related Compounds

2-[(2-Chlorobenzyl)thio]-1,4,5,6-tetrahydropyrimidine hydrochloride
CID 2936645
4-(4-Chlorobenzylthio)-1-methyl-1,2,3,6-tetrahydro-1,3,5-triazine
CID 2806726
6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine
CID 2806738
6-[(2,4-dichlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine
CID 2806754
(3,4-dichlorophenyl)methyl N,N'-dimethylcarbamimidothioate
CID 8866483
(4-chlorophenyl)methyl N,N'-dimethylcarbamimidothioate;perchloric acid
CID 49866160
2-[(4-Chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride
CID 2806597
2-[(2-Chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride
CID 2806599
methyl N-cyano-N'-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]carbamimidothioate
CID 2805482
6-[(3,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108828
3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108832
4-(4-Chlorobenzylthio)-1-propyl-1,2,3,6-tetrahydro-1,3,5-triazine
CID 24812357

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
The IUPAC name of 6-[(2,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine;hydrochloride (CID 2806727) is 6-[(2,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine;hydrochloride.
What is the SMILES notation for 6-[(2,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
The canonical SMILES for 6-[(2,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine;hydrochloride is CN1CN=C(SCc2ccc(Cl)cc2Cl)NC1.Cl.
What is the InChIKey of 6-[(2,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
The InChIKey is NNNBOXGKOVFAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3S.ClH/c1-16-6-14-11(15-7-16)17-5-8-2-3-9(12)4-10(8)13;/h2-4H,5-7H2,1H3,(H,14,15);1H.
What are the key properties of 6-[(2,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
6-[(2,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine;hydrochloride has a molecular weight of 326.68 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine;hydrochloride is sourced from PubChem (CID 2806727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).