6-(1-methylpyrazol-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C15H19N3S — CID 64628164

IUPAC6-(1-methylpyrazol-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCn1cc(SC2CCCc3ccccc3C2N)cn1
InChIInChI=1S/C15H19N3S/c1-18-10-12(9-17-18)19-14-8-4-6-11-5-2-3-7-13(11)15(14)16/h2-3,5,7,9-10,14-15H,4,6,8,16H2,1H3
InChIKeyVKXBSYPOULPPOV-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.92
Rot. Bonds2

About 6-(1-methylpyrazol-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

6-(1-methylpyrazol-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 64628164) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID64628164
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name6-(1-methylpyrazol-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCn1cc(SC2CCCc3ccccc3C2N)cn1
InChIInChI=1S/C15H19N3S/c1-18-10-12(9-17-18)19-14-8-4-6-11-5-2-3-7-13(11)15(14)16/h2-3,5,7,9-10,14-15H,4,6,8,16H2,1H3
InChIKeyVKXBSYPOULPPOV-UHFFFAOYSA-N
XLogP2.92
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(1-methylpyrazol-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine with MolForge

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Related Compounds

2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64647889
2-(1-methylpyrazol-4-yl)sulfanylcycloheptan-1-amine
CID 64627958
6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64626125
6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64614223
3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]butan-2-ol
CID 107772612
3-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 64633143
N-ethyl-2-(1-methylpyrazol-4-yl)sulfanyl-2,3-dihydro-1H-inden-1-amine
CID 64627978
5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ol
CID 13125681
6-(2,5-difluorophenyl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64647907
6-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 16783923
1-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)pyrazole
CID 116793965
[3-(1-methylpyrazol-4-yl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)propyl]hydrazine
CID 103025799

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 6-(1-methylpyrazol-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 64628164) is 6-(1-methylpyrazol-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is Cn1cc(SC2CCCc3ccccc3C2N)cn1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is VKXBSYPOULPPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-18-10-12(9-17-18)19-14-8-4-6-11-5-2-3-7-13(11)15(14)16/h2-3,5,7,9-10,14-15H,4,6,8,16H2,1H3.
What are the key properties of 6-(1-methylpyrazol-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
6-(1-methylpyrazol-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 273.40 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 64628164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).