N-(4-ethylhexan-2-yl)-5-methyl-3,4,5,6,9,10-hexahydro-2H-1-benzothiocin-8-amine

C20H35NS — CID 146519572

IUPACN-(4-ethylhexan-2-yl)-5-methyl-3,4,5,6,9,10-hexahydro-2H-1-benzothiocin-8-amine
SMILESCCC(CC)CC(C)NC1=CC2=C(CC1)SCCCC(C)C2
InChIInChI=1S/C20H35NS/c1-5-17(6-2)13-16(4)21-19-9-10-20-18(14-19)12-15(3)8-7-11-22-20/h14-17,21H,5-13H2,1-4H3
InChIKeyZENUJWZGIQIZKF-UHFFFAOYSA-N
MW321.57 g/mol
LogP6.28
Rot. Bonds6

About N-(4-ethylhexan-2-yl)-5-methyl-3,4,5,6,9,10-hexahydro-2H-1-benzothiocin-8-amine

N-(4-ethylhexan-2-yl)-5-methyl-3,4,5,6,9,10-hexahydro-2H-1-benzothiocin-8-amine (PubChem CID 146519572) has the molecular formula C20H35NS and a molecular weight of 321.57 g/mol. Its IUPAC name is N-(4-ethylhexan-2-yl)-5-methyl-3,4,5,6,9,10-hexahydro-2H-1-benzothiocin-8-amine.

Molecular Properties

Compound NameN-(4-ethylhexan-2-yl)-5-methyl-3,4,5,6,9,10-hexahydro-2H-1-benzothiocin-8-amine
PubChem CID146519572
Molecular FormulaC20H35NS
Molecular Weight321.57 g/mol
Exact Mass321.25
IUPAC NameN-(4-ethylhexan-2-yl)-5-methyl-3,4,5,6,9,10-hexahydro-2H-1-benzothiocin-8-amine
SMILESCCC(CC)CC(C)NC1=CC2=C(CC1)SCCCC(C)C2
InChIInChI=1S/C20H35NS/c1-5-17(6-2)13-16(4)21-19-9-10-20-18(14-19)12-15(3)8-7-11-22-20/h14-17,21H,5-13H2,1-4H3
InChIKeyZENUJWZGIQIZKF-UHFFFAOYSA-N
XLogP6.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylhexan-2-yl)-5-methyl-3,4,5,6,9,10-hexahydro-2H-1-benzothiocin-8-amine?
The IUPAC name of N-(4-ethylhexan-2-yl)-5-methyl-3,4,5,6,9,10-hexahydro-2H-1-benzothiocin-8-amine (CID 146519572) is N-(4-ethylhexan-2-yl)-5-methyl-3,4,5,6,9,10-hexahydro-2H-1-benzothiocin-8-amine.
What is the SMILES notation for N-(4-ethylhexan-2-yl)-5-methyl-3,4,5,6,9,10-hexahydro-2H-1-benzothiocin-8-amine?
The canonical SMILES for N-(4-ethylhexan-2-yl)-5-methyl-3,4,5,6,9,10-hexahydro-2H-1-benzothiocin-8-amine is CCC(CC)CC(C)NC1=CC2=C(CC1)SCCCC(C)C2.
What is the InChIKey of N-(4-ethylhexan-2-yl)-5-methyl-3,4,5,6,9,10-hexahydro-2H-1-benzothiocin-8-amine?
The InChIKey is ZENUJWZGIQIZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NS/c1-5-17(6-2)13-16(4)21-19-9-10-20-18(14-19)12-15(3)8-7-11-22-20/h14-17,21H,5-13H2,1-4H3.
What are the key properties of N-(4-ethylhexan-2-yl)-5-methyl-3,4,5,6,9,10-hexahydro-2H-1-benzothiocin-8-amine?
N-(4-ethylhexan-2-yl)-5-methyl-3,4,5,6,9,10-hexahydro-2H-1-benzothiocin-8-amine has a molecular weight of 321.57 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylhexan-2-yl)-5-methyl-3,4,5,6,9,10-hexahydro-2H-1-benzothiocin-8-amine is sourced from PubChem (CID 146519572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).