N-(thian-2-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C17H25NS — CID 80595613

IUPACN-(thian-2-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESc1ccc2c(c1)CCCCC2NCC1CCCCS1
InChIInChI=1S/C17H25NS/c1-3-10-16-14(7-1)8-2-4-11-17(16)18-13-15-9-5-6-12-19-15/h1,3,7,10,15,17-18H,2,4-6,8-9,11-13H2
InChIKeyKGRAVPYJGFKRBZ-UHFFFAOYSA-N
MW275.46 g/mol
LogP4.33
Rot. Bonds3

About N-(thian-2-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

N-(thian-2-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 80595613) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is N-(thian-2-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound NameN-(thian-2-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID80595613
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC NameN-(thian-2-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESc1ccc2c(c1)CCCCC2NCC1CCCCS1
InChIInChI=1S/C17H25NS/c1-3-10-16-14(7-1)8-2-4-11-17(16)18-13-15-9-5-6-12-19-15/h1,3,7,10,15,17-18H,2,4-6,8-9,11-13H2
InChIKeyKGRAVPYJGFKRBZ-UHFFFAOYSA-N
XLogP4.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(cyclopentylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43370921
N-(thian-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 80600159
4-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]cyclohexan-1-ol
CID 106126377
N-(cyclopentylmethyl)-2,3-dihydro-1H-inden-1-amine
CID 43370878
5-fluoro-N-(thiolan-2-ylmethyl)-2,3-dihydro-1H-inden-1-amine
CID 115727687
5-bromo-N-(thiolan-2-ylmethyl)-2,3-dihydro-1H-inden-1-amine
CID 80584181
N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 143330144
1-methyl-4-(thian-2-ylmethylamino)-3,4-dihydroquinolin-2-one
CID 80596579
2-chloro-N-(thian-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252717
6-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)hexan-1-ol
CID 103922340
N-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulen-5-amine
CID 123748338
N-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43095434

Frequently Asked Questions

What is the IUPAC name of N-(thian-2-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of N-(thian-2-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 80595613) is N-(thian-2-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for N-(thian-2-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for N-(thian-2-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is c1ccc2c(c1)CCCCC2NCC1CCCCS1.
What is the InChIKey of N-(thian-2-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is KGRAVPYJGFKRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NS/c1-3-10-16-14(7-1)8-2-4-11-17(16)18-13-15-9-5-6-12-19-15/h1,3,7,10,15,17-18H,2,4-6,8-9,11-13H2.
What are the key properties of N-(thian-2-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
N-(thian-2-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 275.46 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thian-2-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 80595613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).