(2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

C18H19NOS — CID 107030704

IUPAC(2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESCc1ccc(S)cc1C(=O)N1CCc2ccccc2CC1
InChIInChI=1S/C18H19NOS/c1-13-6-7-16(21)12-17(13)18(20)19-10-8-14-4-2-3-5-15(14)9-11-19/h2-7,12,21H,8-11H2,1H3
InChIKeyUDOVNZQHKBVODN-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.52
Rot. Bonds1

About (2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

(2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (PubChem CID 107030704) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is (2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.

Molecular Properties

Compound Name(2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
PubChem CID107030704
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name(2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESCc1ccc(S)cc1C(=O)N1CCc2ccccc2CC1
InChIInChI=1S/C18H19NOS/c1-13-6-7-16(21)12-17(13)18(20)19-10-8-14-4-2-3-5-15(14)9-11-19/h2-7,12,21H,8-11H2,1H3
InChIKeyUDOVNZQHKBVODN-UHFFFAOYSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 107030694
(2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107020838
3-azaspiro[5.5]undecan-3-yl-(2-methyl-5-sulfanylphenyl)methanone
CID 107028893
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107408933
(3-aminopyrrolidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107027847
2-(2-methyl-5-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 107033749
(2-methyl-5-sulfanylphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 107036373
(2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 107031826
3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26532522
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 28590324
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17451861
(2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 79706736

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The IUPAC name of (2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (CID 107030704) is (2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.
What is the SMILES notation for (2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The canonical SMILES for (2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is Cc1ccc(S)cc1C(=O)N1CCc2ccccc2CC1.
What is the InChIKey of (2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The InChIKey is UDOVNZQHKBVODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c1-13-6-7-16(21)12-17(13)18(20)19-10-8-14-4-2-3-5-15(14)9-11-19/h2-7,12,21H,8-11H2,1H3.
What are the key properties of (2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
(2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone has a molecular weight of 297.42 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is sourced from PubChem (CID 107030704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).