2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone

C13H18N2OS — CID 107388469

IUPAC2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
SMILESCSCC(=O)N1CC(C)NCc2ccccc21
InChIInChI=1S/C13H18N2OS/c1-10-8-15(13(16)9-17-2)12-6-4-3-5-11(12)7-14-10/h3-6,10,14H,7-9H2,1-2H3
InChIKeyKQBSGCSHFLDFKZ-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.87
Rot. Bonds2

About 2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone

2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone (PubChem CID 107388469) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone.

Molecular Properties

Compound Name2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
PubChem CID107388469
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
SMILESCSCC(=O)N1CC(C)NCc2ccccc21
InChIInChI=1S/C13H18N2OS/c1-10-8-15(13(16)9-17-2)12-6-4-3-5-11(12)7-14-10/h3-6,10,14H,7-9H2,1-2H3
InChIKeyKQBSGCSHFLDFKZ-UHFFFAOYSA-N
XLogP1.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388600
2,2-dimethyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 107388590
3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 107388759
N-cyclopropyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 107388751
3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 107388767
furan-2-yl-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388672
(6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388638
(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone
CID 107388591
(5-chlorothiophen-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388486
(4-bromo-1-methylpyrrol-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388639
(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-(oxolan-2-yl)methanone
CID 107388687
1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107389144

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
The IUPAC name of 2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone (CID 107388469) is 2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone.
What is the SMILES notation for 2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
The canonical SMILES for 2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone is CSCC(=O)N1CC(C)NCc2ccccc21.
What is the InChIKey of 2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
The InChIKey is KQBSGCSHFLDFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10-8-15(13(16)9-17-2)12-6-4-3-5-11(12)7-14-10/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of 2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone has a molecular weight of 250.37 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone is sourced from PubChem (CID 107388469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).