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

C12H16Cl2N3S- — CID 45108446

IUPAC6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine chloride
SMILESCCN1CN=C(SCc2ccc(Cl)cc2)NC1.[Cl-]
InChIInChI=1S/C12H16ClN3S.ClH/c1-2-16-8-14-12(15-9-16)17-7-10-3-5-11(13)6-4-10;/h3-6H,2,7-9H2,1H3,(H,14,15);1H/p-1
InChIKeyQDOIKZHLOGLOOX-UHFFFAOYSA-M
MW305.25 g/mol
LogP-0.23
Rot. Bonds3

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

6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine chloride (PubChem CID 45108446) has the molecular formula C12H16Cl2N3S- and a molecular weight of 305.25 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine chloride.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine chloride
PubChem CID45108446
Molecular FormulaC12H16Cl2N3S-
Molecular Weight305.25 g/mol
Exact Mass304.04
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine chloride
SMILESCCN1CN=C(SCc2ccc(Cl)cc2)NC1.[Cl-]
InChIInChI=1S/C12H16ClN3S.ClH/c1-2-16-8-14-12(15-9-16)17-7-10-3-5-11(13)6-4-10;/h3-6H,2,7-9H2,1H3,(H,14,15);1H/p-1
InChIKeyQDOIKZHLOGLOOX-UHFFFAOYSA-M
XLogP-0.23
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride
CID 73351150
2-[(2-Chlorobenzyl)thio]-1,4,5,6-tetrahydropyrimidine hydrochloride
CID 2936645
3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate;hydrochloride
CID 73354131
3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride
CID 73357180
2-[(3,4-Dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
CID 6602910
3-Chlorobenzyl 1,4,5,6-tetrahydro-2-pyrimidinyl sulfide
CID 9549733
4-(4-Chlorobenzylthio)-1-methyl-1,2,3,6-tetrahydro-1,3,5-triazine
CID 2806726
2-[(3,4-Dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 2383454
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
propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate
CID 10811982

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine chloride?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine chloride (CID 45108446) is 6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine chloride.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine chloride?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine chloride is CCN1CN=C(SCc2ccc(Cl)cc2)NC1.[Cl-].
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine chloride?
The InChIKey is QDOIKZHLOGLOOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16ClN3S.ClH/c1-2-16-8-14-12(15-9-16)17-7-10-3-5-11(13)6-4-10;/h3-6H,2,7-9H2,1H3,(H,14,15);1H/p-1.
What are the key properties of 6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine chloride?
6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine chloride has a molecular weight of 305.25 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine chloride is sourced from PubChem (CID 45108446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).