N,3,3,5,7-pentamethyl-1,4-dihydroisothiochromen-4-amine

C14H21NS — CID 82887716

IUPACN,3,3,5,7-pentamethyl-1,4-dihydroisothiochromen-4-amine
SMILESCNC1c2c(C)cc(C)cc2CSC1(C)C
InChIInChI=1S/C14H21NS/c1-9-6-10(2)12-11(7-9)8-16-14(3,4)13(12)15-5/h6-7,13,15H,8H2,1-5H3
InChIKeyBGVUAXRAVRWUDD-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.59
Rot. Bonds1

About N,3,3,5,7-pentamethyl-1,4-dihydroisothiochromen-4-amine

N,3,3,5,7-pentamethyl-1,4-dihydroisothiochromen-4-amine (PubChem CID 82887716) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N,3,3,5,7-pentamethyl-1,4-dihydroisothiochromen-4-amine.

Molecular Properties

Compound NameN,3,3,5,7-pentamethyl-1,4-dihydroisothiochromen-4-amine
PubChem CID82887716
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN,3,3,5,7-pentamethyl-1,4-dihydroisothiochromen-4-amine
SMILESCNC1c2c(C)cc(C)cc2CSC1(C)C
InChIInChI=1S/C14H21NS/c1-9-6-10(2)12-11(7-9)8-16-14(3,4)13(12)15-5/h6-7,13,15H,8H2,1-5H3
InChIKeyBGVUAXRAVRWUDD-UHFFFAOYSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,3,3,5,7-pentamethyl-1,4-dihydroisothiochromen-4-amine?
The IUPAC name of N,3,3,5,7-pentamethyl-1,4-dihydroisothiochromen-4-amine (CID 82887716) is N,3,3,5,7-pentamethyl-1,4-dihydroisothiochromen-4-amine.
What is the SMILES notation for N,3,3,5,7-pentamethyl-1,4-dihydroisothiochromen-4-amine?
The canonical SMILES for N,3,3,5,7-pentamethyl-1,4-dihydroisothiochromen-4-amine is CNC1c2c(C)cc(C)cc2CSC1(C)C.
What is the InChIKey of N,3,3,5,7-pentamethyl-1,4-dihydroisothiochromen-4-amine?
The InChIKey is BGVUAXRAVRWUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-9-6-10(2)12-11(7-9)8-16-14(3,4)13(12)15-5/h6-7,13,15H,8H2,1-5H3.
What are the key properties of N,3,3,5,7-pentamethyl-1,4-dihydroisothiochromen-4-amine?
N,3,3,5,7-pentamethyl-1,4-dihydroisothiochromen-4-amine has a molecular weight of 235.40 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,3,5,7-pentamethyl-1,4-dihydroisothiochromen-4-amine is sourced from PubChem (CID 82887716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).