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

C12H16ClN3S — CID 2806738

IUPAC6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine
SMILESCCN1CN=C(SCc2ccc(Cl)cc2)NC1
InChIInChI=1S/C12H16ClN3S/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)
InChIKeyMLYLBKFCYZAKLD-UHFFFAOYSA-N
MW269.80 g/mol
LogP2.77
Rot. Bonds3

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

6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 2806738) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine
PubChem CID2806738
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine
SMILESCCN1CN=C(SCc2ccc(Cl)cc2)NC1
InChIInChI=1S/C12H16ClN3S/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)
InChIKeyMLYLBKFCYZAKLD-UHFFFAOYSA-N
XLogP2.77
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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
2-chlorobenzyl N'-cyano-N-prop-2-en-1-ylcarbamimidothioate
CID 660766
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
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
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
(4-chlorophenyl)methyl N,N'-dimethylcarbamimidothioate;perchloric acid
CID 49866160

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine (CID 2806738) is 6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine is CCN1CN=C(SCc2ccc(Cl)cc2)NC1.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is MLYLBKFCYZAKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/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).
What are the key properties of 6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine?
6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 269.80 g/mol, XLogP of 2.77, 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 is sourced from PubChem (CID 2806738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).