N-propyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C16H21N3S2 — CID 64648417

IUPACN-propyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCCNC1c2ccccc2CCCC1Sc1nncs1
InChIInChI=1S/C16H21N3S2/c1-2-10-17-15-13-8-4-3-6-12(13)7-5-9-14(15)21-16-19-18-11-20-16/h3-4,6,8,11,14-15,17H,2,5,7,9-10H2,1H3
InChIKeyDFIIVOMARZEZIM-UHFFFAOYSA-N
MW319.50 g/mol
LogP4.08
Rot. Bonds5

About N-propyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

N-propyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 64648417) has the molecular formula C16H21N3S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is N-propyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound NameN-propyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID64648417
Molecular FormulaC16H21N3S2
Molecular Weight319.50 g/mol
Exact Mass319.12
IUPAC NameN-propyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCCNC1c2ccccc2CCCC1Sc1nncs1
InChIInChI=1S/C16H21N3S2/c1-2-10-17-15-13-8-4-3-6-12(13)7-5-9-14(15)21-16-19-18-11-20-16/h3-4,6,8,11,14-15,17H,2,5,7,9-10H2,1H3
InChIKeyDFIIVOMARZEZIM-UHFFFAOYSA-N
XLogP4.08
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64650430
6-(1H-imidazol-2-ylsulfanyl)-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 107784035
N-propyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)cyclopentan-1-amine
CID 64648022
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64650692
4-tert-butyl-N-propyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexan-1-amine
CID 64649388
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
2-prop-2-enylsulfanyl-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 114272345
2-(cyclopentylmethyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63403595
3-[[5-(ethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]sulfanyl]propan-1-ol
CID 66128577
N-propyl-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]cyclopentan-1-amine
CID 79576785
N-ethyl-4-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexan-1-amine
CID 64648028

Frequently Asked Questions

What is the IUPAC name of N-propyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of N-propyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 64648417) is N-propyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for N-propyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for N-propyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is CCCNC1c2ccccc2CCCC1Sc1nncs1.
What is the InChIKey of N-propyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is DFIIVOMARZEZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S2/c1-2-10-17-15-13-8-4-3-6-12(13)7-5-9-14(15)21-16-19-18-11-20-16/h3-4,6,8,11,14-15,17H,2,5,7,9-10H2,1H3.
What are the key properties of N-propyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
N-propyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 319.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 64648417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).