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

C19H19Cl2N3OS — CID 10525491

IUPAC1,5-bis[(3-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one
SMILESCSC1=NC(=O)N(Cc2cccc(Cl)c2)CCN1Cc1cccc(Cl)c1
InChIInChI=1S/C19H19Cl2N3OS/c1-26-19-22-18(25)23(12-14-4-2-6-16(20)10-14)8-9-24(19)13-15-5-3-7-17(21)11-15/h2-7,10-11H,8-9,12-13H2,1H3
InChIKeyOXWYHLKWQDSTCZ-UHFFFAOYSA-N
MW408.35 g/mol
LogP5.15
Rot. Bonds4

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

1,5-bis[(3-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one (PubChem CID 10525491) has the molecular formula C19H19Cl2N3OS and a molecular weight of 408.35 g/mol. Its IUPAC name is 1,5-bis[(3-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one.

Molecular Properties

Compound Name1,5-bis[(3-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one
PubChem CID10525491
Molecular FormulaC19H19Cl2N3OS
Molecular Weight408.35 g/mol
Exact Mass407.06
IUPAC Name1,5-bis[(3-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one
SMILESCSC1=NC(=O)N(Cc2cccc(Cl)c2)CCN1Cc1cccc(Cl)c1
InChIInChI=1S/C19H19Cl2N3OS/c1-26-19-22-18(25)23(12-14-4-2-6-16(20)10-14)8-9-24(19)13-15-5-3-7-17(21)11-15/h2-7,10-11H,8-9,12-13H2,1H3
InChIKeyOXWYHLKWQDSTCZ-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-Dibenzyl-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one
CID 10688468
1,5-Bis[(4-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one
CID 10740196
1-[(3-chlorophenyl)methyl]-2-methylsulfanyl-4H-imidazol-5-one
CID 2726685
1-[(4-Chlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione
CID 155808180
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one
CID 5925086
3-[(4-Chlorophenyl)methyl]-1-[(4-methylphenyl)methyl]-6-methylsulfanyl-1,3,5-triazine-2,4-dione
CID 155806773
2-Tert-butylimino-5-[(4-chlorophenyl)methyl]-3-propan-2-yl-1,3,5-thiadiazinan-4-one
CID 13752805
1-(4-chlorobenzyl)-6-(methylthio)-3 isopropyl-1,3,5-triazine-2,4(1H,3H)-dion
CID 68019494
(4S,5R)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
CID 68568564
(4R,5S)-4,5-bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
CID 68568565
4,5-Bis(3-chlorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
CID 68568567
cis-4,5-bis-(3-Chlorophenyl)-2-methylthio-4,5-dihydro-imidazole-1-carboxylic Acid, Tert-Butyl Ester
CID 86596328

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[(3-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one?
The IUPAC name of 1,5-bis[(3-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one (CID 10525491) is 1,5-bis[(3-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one.
What is the SMILES notation for 1,5-bis[(3-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one?
The canonical SMILES for 1,5-bis[(3-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one is CSC1=NC(=O)N(Cc2cccc(Cl)c2)CCN1Cc1cccc(Cl)c1.
What is the InChIKey of 1,5-bis[(3-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one?
The InChIKey is OXWYHLKWQDSTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3OS/c1-26-19-22-18(25)23(12-14-4-2-6-16(20)10-14)8-9-24(19)13-15-5-3-7-17(21)11-15/h2-7,10-11H,8-9,12-13H2,1H3.
What are the key properties of 1,5-bis[(3-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one?
1,5-bis[(3-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[(3-chlorophenyl)methyl]-4-methylsulfanyl-6,7-dihydro-1,3,5-triazepin-2-one is sourced from PubChem (CID 10525491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).