1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepine-2-thione

C19H21N3S2 — CID 10736945

IUPAC1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepine-2-thione
SMILESCSC1=NC(=S)N(Cc2ccccc2)CCN1Cc1ccccc1
InChIInChI=1S/C19H21N3S2/c1-24-19-20-18(23)21(14-16-8-4-2-5-9-16)12-13-22(19)15-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3
InChIKeyAYZGHXFORZFGJC-UHFFFAOYSA-N
MW355.53 g/mol
LogP4.01
Rot. Bonds4

About 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepine-2-thione

1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepine-2-thione (PubChem CID 10736945) has the molecular formula C19H21N3S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepine-2-thione.

Molecular Properties

Compound Name1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepine-2-thione
PubChem CID10736945
Molecular FormulaC19H21N3S2
Molecular Weight355.53 g/mol
Exact Mass355.12
IUPAC Name1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepine-2-thione
SMILESCSC1=NC(=S)N(Cc2ccccc2)CCN1Cc1ccccc1
InChIInChI=1S/C19H21N3S2/c1-24-19-20-18(23)21(14-16-8-4-2-5-9-16)12-13-22(19)15-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3
InChIKeyAYZGHXFORZFGJC-UHFFFAOYSA-N
XLogP4.01
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Pseudourea, 1,3-dibenzyl-2-methyl-2-thio-, hydriodide
CID 203825
methyl 4-benzhydryl-N-cyanotetrahydro-1(2H)-pyrazinecarbimidothioate
CID 1482470
ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrochloride
CID 20407621
ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydroiodide
CID 44582558
4-Benzyl-5-(benzylimino)-1,2,4-dithiazolidine-3-thione
CID 210693
1,5-Dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one
CID 10688468
2-Benzylsulfanyl-3-[(3,5-dimethylphenyl)methyl]pyrimidine-4-thione
CID 11544872
ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide
CID 44582557
S-methyl-N,N'-dibenzylisothiourea
CID 203826
1-Benzyl-2-methylsulfanyl-4,5-dihydroimidazole
CID 2806719
methyl N,N-dibenzylcarbamodithioate
CID 22981828
1-Benzyl-2-methylsulfanyl-4,5-dihydroimidazole iodide
CID 45108816

Frequently Asked Questions

What is the IUPAC name of 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepine-2-thione?
The IUPAC name of 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepine-2-thione (CID 10736945) is 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepine-2-thione.
What is the SMILES notation for 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepine-2-thione?
The canonical SMILES for 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepine-2-thione is CSC1=NC(=S)N(Cc2ccccc2)CCN1Cc1ccccc1.
What is the InChIKey of 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepine-2-thione?
The InChIKey is AYZGHXFORZFGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S2/c1-24-19-20-18(23)21(14-16-8-4-2-5-9-16)12-13-22(19)15-17-10-6-3-7-11-17/h2-11H,12-15H2,1H3.
What are the key properties of 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepine-2-thione?
1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepine-2-thione has a molecular weight of 355.53 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepine-2-thione is sourced from PubChem (CID 10736945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).