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

C11H14ClN3S — CID 2806726

IUPAC6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine
SMILESCN1CN=C(SCc2ccc(Cl)cc2)NC1
InChIInChI=1S/C11H14ClN3S/c1-15-7-13-11(14-8-15)16-6-9-2-4-10(12)5-3-9/h2-5H,6-8H2,1H3,(H,13,14)
InChIKeyUWBGAQRVILWBDS-UHFFFAOYSA-N
MW255.77 g/mol
LogP2.38
Rot. Bonds2

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

6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 2806726) has the molecular formula C11H14ClN3S and a molecular weight of 255.77 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine
PubChem CID2806726
Molecular FormulaC11H14ClN3S
Molecular Weight255.77 g/mol
Exact Mass255.06
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine
SMILESCN1CN=C(SCc2ccc(Cl)cc2)NC1
InChIInChI=1S/C11H14ClN3S/c1-15-7-13-11(14-8-15)16-6-9-2-4-10(12)5-3-9/h2-5H,6-8H2,1H3,(H,13,14)
InChIKeyUWBGAQRVILWBDS-UHFFFAOYSA-N
XLogP2.38
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-Chlorobenzyl)thio]-1,4,5,6-tetrahydropyrimidine hydrochloride
CID 2936645
3-({[(4-Chlorophenyl)methyl]sulfanyl}methanimidoyl)guanidine
CID 11995628
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-benzylsulfanyl-6-[(4-chlorophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
CID 54578709
6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine
CID 2806738
(3,4-dichlorophenyl)methyl N,N'-dimethylcarbamimidothioate
CID 8866483
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
2-{[(4-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 413475
2-[(4-Chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidin-3-ium chloride
CID 2806597

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine (CID 2806726) is 6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine is CN1CN=C(SCc2ccc(Cl)cc2)NC1.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is UWBGAQRVILWBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3S/c1-15-7-13-11(14-8-15)16-6-9-2-4-10(12)5-3-9/h2-5H,6-8H2,1H3,(H,13,14).
What are the key properties of 6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine?
6-[(4-chlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 255.77 g/mol, XLogP of 2.38, 2 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-methyl-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 2806726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).