1-methylsulfanyl-2H-2-benzazepine

C11H11NS — CID 155490173

IUPAC1-methylsulfanyl-2H-2-benzazepine
SMILESCSC1=c2ccccc2=CC=CN1
InChIInChI=1S/C11H11NS/c1-13-11-10-7-3-2-5-9(10)6-4-8-12-11/h2-8,12H,1H3
InChIKeyPURWTWLNQXWRIH-UHFFFAOYSA-N
MW189.28 g/mol
LogP1.01
Rot. Bonds1

About 1-methylsulfanyl-2H-2-benzazepine

1-methylsulfanyl-2H-2-benzazepine (PubChem CID 155490173) has the molecular formula C11H11NS and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-methylsulfanyl-2H-2-benzazepine.

Molecular Properties

Compound Name1-methylsulfanyl-2H-2-benzazepine
PubChem CID155490173
Molecular FormulaC11H11NS
Molecular Weight189.28 g/mol
Exact Mass189.06
IUPAC Name1-methylsulfanyl-2H-2-benzazepine
SMILESCSC1=c2ccccc2=CC=CN1
InChIInChI=1S/C11H11NS/c1-13-11-10-7-3-2-5-9(10)6-4-8-12-11/h2-8,12H,1H3
InChIKeyPURWTWLNQXWRIH-UHFFFAOYSA-N
XLogP1.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2H-2-Benzazepine
CID 19747191
Cyclohepta[1,2-c]pyridine
CID 21276156
3-ethyl-1H-azepine
CID 22024731
2,3-dimethyl-2-methylsulfanyl-1H-pyridine
CID 69615313
4-methyl-8,9-dihydro-5H-pyrido[3,2-f][1,4]thiazepine
CID 70353094
3-[(Z)-but-2-en-2-yl]-1H-pyridine-4-thione
CID 117616993
3-[(Z)-prop-1-enyl]-1H-pyridine-4-thione
CID 117616997
(Z,3E)-3-cyclohexa-2,4-dien-1-ylidene-N-methylbut-1-en-1-amine
CID 122595809
3-Ethyl-2-methylsulfanyl-1,2-dihydropyridine
CID 124142756
(3Z,5E)-3-methyl-6-(methylamino)hexa-3,5-diene-2-thione
CID 138749474
ethane;3-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1H-pyridine-4-thione
CID 141895738
6-[(Z)-but-1-enyl]-5-ethenyl-2-methylidene-3,4-dihydro-1,3-thiazine
CID 142074118

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-2H-2-benzazepine?
The IUPAC name of 1-methylsulfanyl-2H-2-benzazepine (CID 155490173) is 1-methylsulfanyl-2H-2-benzazepine.
What is the SMILES notation for 1-methylsulfanyl-2H-2-benzazepine?
The canonical SMILES for 1-methylsulfanyl-2H-2-benzazepine is CSC1=c2ccccc2=CC=CN1.
What is the InChIKey of 1-methylsulfanyl-2H-2-benzazepine?
The InChIKey is PURWTWLNQXWRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS/c1-13-11-10-7-3-2-5-9(10)6-4-8-12-11/h2-8,12H,1H3.
What are the key properties of 1-methylsulfanyl-2H-2-benzazepine?
1-methylsulfanyl-2H-2-benzazepine has a molecular weight of 189.28 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-2H-2-benzazepine is sourced from PubChem (CID 155490173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).