6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine chloride

C14H20Cl2N3OS- — CID 45108475

IUPAC6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine chloride
SMILESCOCCCN1CN=C(SCc2ccc(Cl)cc2)NC1.[Cl-]
InChIInChI=1S/C14H20ClN3OS.ClH/c1-19-8-2-7-18-10-16-14(17-11-18)20-9-12-3-5-13(15)6-4-12;/h3-6H,2,7-11H2,1H3,(H,16,17);1H/p-1
InChIKeyCLGXWBRQJZHXTH-UHFFFAOYSA-M
MW349.31 g/mol
LogP-0.21
Rot. Bonds6

About 6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine chloride

6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine chloride (PubChem CID 45108475) has the molecular formula C14H20Cl2N3OS- and a molecular weight of 349.31 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine chloride.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine chloride
PubChem CID45108475
Molecular FormulaC14H20Cl2N3OS-
Molecular Weight349.31 g/mol
Exact Mass348.07
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine chloride
SMILESCOCCCN1CN=C(SCc2ccc(Cl)cc2)NC1.[Cl-]
InChIInChI=1S/C14H20ClN3OS.ClH/c1-19-8-2-7-18-10-16-14(17-11-18)20-9-12-3-5-13(15)6-4-12;/h3-6H,2,7-11H2,1H3,(H,16,17);1H/p-1
InChIKeyCLGXWBRQJZHXTH-UHFFFAOYSA-M
XLogP-0.21
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
4-(4-Chlorobenzylthio)-1-(4-chlorophenethyl)-1,2,3,6-tetrahydro-1,3,5-triazine
CID 44193717
4-(4-Chlorobenzylthio)-1-phenethyl-1,2,3,6-tetrahydro-1,3,5-triazine
CID 44193718
1-[6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]propan-2-ol chloride
CID 45108826
2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol chloride
CID 45108827
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
2-((4-Chlorobenzyl)thio)-1,4,5,6-tetrahydropyrimidine hydrochloride
CID 16254466
6-[(2,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
CID 2806727
6-[(2,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine
CID 2806728

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine chloride?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine chloride (CID 45108475) is 6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine chloride.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine chloride?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine chloride is COCCCN1CN=C(SCc2ccc(Cl)cc2)NC1.[Cl-].
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine chloride?
The InChIKey is CLGXWBRQJZHXTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20ClN3OS.ClH/c1-19-8-2-7-18-10-16-14(17-11-18)20-9-12-3-5-13(15)6-4-12;/h3-6H,2,7-11H2,1H3,(H,16,17);1H/p-1.
What are the key properties of 6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine chloride?
6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine chloride has a molecular weight of 349.31 g/mol, XLogP of -0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine chloride is sourced from PubChem (CID 45108475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).