6-(1H-imidazol-2-ylsulfanyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C17H23N3S — CID 107784035

IUPAC6-(1H-imidazol-2-ylsulfanyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCCNC1c2ccccc2CCCC1Sc1ncc[nH]1
InChIInChI=1S/C17H23N3S/c1-2-10-18-16-14-8-4-3-6-13(14)7-5-9-15(16)21-17-19-11-12-20-17/h3-4,6,8,11-12,15-16,18H,2,5,7,9-10H2,1H3,(H,19,20)
InChIKeyXHTKTIDEMROHGQ-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.95
Rot. Bonds5

About 6-(1H-imidazol-2-ylsulfanyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

6-(1H-imidazol-2-ylsulfanyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 107784035) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 6-(1H-imidazol-2-ylsulfanyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name6-(1H-imidazol-2-ylsulfanyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID107784035
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name6-(1H-imidazol-2-ylsulfanyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCCNC1c2ccccc2CCCC1Sc1ncc[nH]1
InChIInChI=1S/C17H23N3S/c1-2-10-18-16-14-8-4-3-6-13(14)7-5-9-15(16)21-17-19-11-12-20-17/h3-4,6,8,11-12,15-16,18H,2,5,7,9-10H2,1H3,(H,19,20)
InChIKeyXHTKTIDEMROHGQ-UHFFFAOYSA-N
XLogP3.95
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-(1H-imidazol-2-ylsulfanyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine with MolForge

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Related Compounds

N-propyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64648417
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64650430
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64650692
6-hexyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63403821
6-(2-ethylbutyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 82932652
3-(1H-imidazol-2-ylsulfanyl)-N-propylcyclopentan-1-amine
CID 107783909
2-prop-2-enylsulfanyl-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 114272345
N-propyl-2-pyrazin-2-ylsulfanyl-2,3-dihydro-1H-inden-1-amine
CID 64626428
2-(cyclopentylmethyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63403595
ethyl-[(1R,2R)-1-(1H-imidazol-2-ylsulfanyl)-2,3-dihydro-1H-inden-2-yl]carbamic acid
CID 91038376
3-[[5-(ethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]propan-1-ol
CID 66128577
N-ethyl-2-(1,3-oxazol-2-ylsulfanyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 106927305

Frequently Asked Questions

What is the IUPAC name of 6-(1H-imidazol-2-ylsulfanyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 6-(1H-imidazol-2-ylsulfanyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 107784035) is 6-(1H-imidazol-2-ylsulfanyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 6-(1H-imidazol-2-ylsulfanyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 6-(1H-imidazol-2-ylsulfanyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is CCCNC1c2ccccc2CCCC1Sc1ncc[nH]1.
What is the InChIKey of 6-(1H-imidazol-2-ylsulfanyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is XHTKTIDEMROHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-2-10-18-16-14-8-4-3-6-13(14)7-5-9-15(16)21-17-19-11-12-20-17/h3-4,6,8,11-12,15-16,18H,2,5,7,9-10H2,1H3,(H,19,20).
What are the key properties of 6-(1H-imidazol-2-ylsulfanyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
6-(1H-imidazol-2-ylsulfanyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 301.46 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-imidazol-2-ylsulfanyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 107784035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).