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

C13H18ClN3S — CID 24812357

IUPAC6-[(4-chlorophenyl)methylsulfanyl]-3-propyl-2,4-dihydro-1H-1,3,5-triazine
SMILESCCCN1CN=C(SCc2ccc(Cl)cc2)NC1
InChIInChI=1S/C13H18ClN3S/c1-2-7-17-9-15-13(16-10-17)18-8-11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3,(H,15,16)
InChIKeyOLVIABFMDGWEDR-UHFFFAOYSA-N
MW283.83 g/mol
LogP3.16
Rot. Bonds4

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

6-[(4-chlorophenyl)methylsulfanyl]-3-propyl-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 24812357) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanyl]-3-propyl-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanyl]-3-propyl-2,4-dihydro-1H-1,3,5-triazine
PubChem CID24812357
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]-3-propyl-2,4-dihydro-1H-1,3,5-triazine
SMILESCCCN1CN=C(SCc2ccc(Cl)cc2)NC1
InChIInChI=1S/C13H18ClN3S/c1-2-7-17-9-15-13(16-10-17)18-8-11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3,(H,15,16)
InChIKeyOLVIABFMDGWEDR-UHFFFAOYSA-N
XLogP3.16
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 53.16
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
propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate
CID 10743562
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
propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate
CID 10811982

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-3-propyl-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-3-propyl-2,4-dihydro-1H-1,3,5-triazine (CID 24812357) is 6-[(4-chlorophenyl)methylsulfanyl]-3-propyl-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanyl]-3-propyl-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanyl]-3-propyl-2,4-dihydro-1H-1,3,5-triazine is CCCN1CN=C(SCc2ccc(Cl)cc2)NC1.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanyl]-3-propyl-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is OLVIABFMDGWEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-2-7-17-9-15-13(16-10-17)18-8-11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3,(H,15,16).
What are the key properties of 6-[(4-chlorophenyl)methylsulfanyl]-3-propyl-2,4-dihydro-1H-1,3,5-triazine?
6-[(4-chlorophenyl)methylsulfanyl]-3-propyl-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 283.83 g/mol, XLogP of 3.16, 4 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-propyl-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 24812357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).