3-(4-methylpyrimidin-2-yl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine

C15H17N3S — CID 103314466

IUPAC3-(4-methylpyrimidin-2-yl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCc1ccnc(SC2CCc3ccccc3NC2)n1
InChIInChI=1S/C15H17N3S/c1-11-8-9-16-15(18-11)19-13-7-6-12-4-2-3-5-14(12)17-10-13/h2-5,8-9,13,17H,6-7,10H2,1H3
InChIKeyKQNJFQKDHXSKGJ-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.30
Rot. Bonds2

About 3-(4-methylpyrimidin-2-yl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine

3-(4-methylpyrimidin-2-yl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 103314466) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-(4-methylpyrimidin-2-yl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name3-(4-methylpyrimidin-2-yl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID103314466
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name3-(4-methylpyrimidin-2-yl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCc1ccnc(SC2CCc3ccccc3NC2)n1
InChIInChI=1S/C15H17N3S/c1-11-8-9-16-15(18-11)19-13-7-6-12-4-2-3-5-14(12)17-10-13/h2-5,8-9,13,17H,6-7,10H2,1H3
InChIKeyKQNJFQKDHXSKGJ-UHFFFAOYSA-N
XLogP3.30
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-pyrimidin-4-ylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314484
4,5-dimethyl-2-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-ylsulfanyl)-1,3-oxazole
CID 106926026
3-phenylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314427
4-methyl-2-[(3R)-piperidin-3-yl]sulfanylpyrimidine
CID 94388352
4-methyl-2-piperidin-3-ylsulfanylpyrimidine
CID 62268752
3-butylsulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314461
3-(3,4-difluorophenyl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314455
2-(4-methylpyrimidin-2-yl)sulfanyl-2,3-dihydroinden-1-one
CID 54368022
(2S,4R)-4-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2-carboxylic acid
CID 131913501
N-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-2,3-dihydro-1H-inden-1-amine
CID 64634656
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]ethanone
CID 6991506
7-methylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 142185328

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpyrimidin-2-yl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 3-(4-methylpyrimidin-2-yl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 103314466) is 3-(4-methylpyrimidin-2-yl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 3-(4-methylpyrimidin-2-yl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 3-(4-methylpyrimidin-2-yl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine is Cc1ccnc(SC2CCc3ccccc3NC2)n1.
What is the InChIKey of 3-(4-methylpyrimidin-2-yl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is KQNJFQKDHXSKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-11-8-9-16-15(18-11)19-13-7-6-12-4-2-3-5-14(12)17-10-13/h2-5,8-9,13,17H,6-7,10H2,1H3.
What are the key properties of 3-(4-methylpyrimidin-2-yl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
3-(4-methylpyrimidin-2-yl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 271.39 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpyrimidin-2-yl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 103314466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).