1,5-bis[(4-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one

C19H19Cl2N3OS — CID 10740196

IUPAC1,5-bis[(4-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one
SMILESCSC1=NC(=O)N(Cc2ccc(Cl)cc2)CCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H19Cl2N3OS/c1-26-19-22-18(25)23(12-14-2-6-16(20)7-3-14)10-11-24(19)13-15-4-8-17(21)9-5-15/h2-9H,10-13H2,1H3
InChIKeyGFKRYORWOWPWON-UHFFFAOYSA-N
MW408.35 g/mol
LogP5.15
Rot. Bonds4

About 1,5-bis[(4-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one

1,5-bis[(4-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one (PubChem CID 10740196) has the molecular formula C19H19Cl2N3OS and a molecular weight of 408.35 g/mol. Its IUPAC name is 1,5-bis[(4-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one.

Molecular Properties

Compound Name1,5-bis[(4-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one
PubChem CID10740196
Molecular FormulaC19H19Cl2N3OS
Molecular Weight408.35 g/mol
Exact Mass407.06
IUPAC Name1,5-bis[(4-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one
SMILESCSC1=NC(=O)N(Cc2ccc(Cl)cc2)CCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H19Cl2N3OS/c1-26-19-22-18(25)23(12-14-2-6-16(20)7-3-14)10-11-24(19)13-15-4-8-17(21)9-5-15/h2-9H,10-13H2,1H3
InChIKeyGFKRYORWOWPWON-UHFFFAOYSA-N
XLogP5.15
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.35
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-Bis[(3-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one
CID 10525491
1,5-Dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one
CID 10688468
4,5-bis(4-chlorophenyl)-N,N,2-triethyl-4,5-dihydroimidazole-1-carboxamide
CID 56680373
1-Benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazole
CID 40432178
3-[(4-Chlorophenyl)methyl]-5-[(2-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one
CID 2726722
1-[(4-Chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione
CID 155808180
1-[(4-chlorophenyl)methyl]-4-[4-(4-fluorophenyl)-5-methyl-3,6-dihydro-2H-pyridin-1-yl]-1,3,5-triazin-2-one
CID 117839289
1-[(4-Chlorophenyl)methyl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-one
CID 151190408
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one
CID 5901880
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(2-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one
CID 5914284
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one
CID 5925086
3-[(4-chlorophenyl)methyl]-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione
CID 155805023

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[(4-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one?
The IUPAC name of 1,5-bis[(4-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one (CID 10740196) is 1,5-bis[(4-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one.
What is the SMILES notation for 1,5-bis[(4-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one?
The canonical SMILES for 1,5-bis[(4-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one is CSC1=NC(=O)N(Cc2ccc(Cl)cc2)CCN1Cc1ccc(Cl)cc1.
What is the InChIKey of 1,5-bis[(4-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one?
The InChIKey is GFKRYORWOWPWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3OS/c1-26-19-22-18(25)23(12-14-2-6-16(20)7-3-14)10-11-24(19)13-15-4-8-17(21)9-5-15/h2-9H,10-13H2,1H3.
What are the key properties of 1,5-bis[(4-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one?
1,5-bis[(4-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one has a molecular weight of 408.35 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[(4-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one is sourced from PubChem (CID 10740196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).