(6S)-N-[cyclopropyl(phenyl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine

C18H21NS2 — CID 81297032

IUPAC(6S)-N-[cyclopropyl(phenyl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
SMILESC[C@H]1CC(NC(c2ccccc2)C2CC2)c2ccsc2S1
InChIInChI=1S/C18H21NS2/c1-12-11-16(15-9-10-20-18(15)21-12)19-17(14-7-8-14)13-5-3-2-4-6-13/h2-6,9-10,12,14,16-17,19H,7-8,11H2,1H3/t12-,16?,17?/m0/s1
InChIKeyIVQLPWLEFXYXAT-CDEQTRAXSA-N
MW315.51 g/mol
LogP5.41
Rot. Bonds4

About (6S)-N-[cyclopropyl(phenyl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine

(6S)-N-[cyclopropyl(phenyl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine (PubChem CID 81297032) has the molecular formula C18H21NS2 and a molecular weight of 315.51 g/mol. Its IUPAC name is (6S)-N-[cyclopropyl(phenyl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine.

Molecular Properties

Compound Name(6S)-N-[cyclopropyl(phenyl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
PubChem CID81297032
Molecular FormulaC18H21NS2
Molecular Weight315.51 g/mol
Exact Mass315.11
IUPAC Name(6S)-N-[cyclopropyl(phenyl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
SMILESC[C@H]1CC(NC(c2ccccc2)C2CC2)c2ccsc2S1
InChIInChI=1S/C18H21NS2/c1-12-11-16(15-9-10-20-18(15)21-12)19-17(14-7-8-14)13-5-3-2-4-6-13/h2-6,9-10,12,14,16-17,19H,7-8,11H2,1H3/t12-,16?,17?/m0/s1
InChIKeyIVQLPWLEFXYXAT-CDEQTRAXSA-N
XLogP5.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[cyclopropyl(phenyl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
The IUPAC name of (6S)-N-[cyclopropyl(phenyl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine (CID 81297032) is (6S)-N-[cyclopropyl(phenyl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine.
What is the SMILES notation for (6S)-N-[cyclopropyl(phenyl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
The canonical SMILES for (6S)-N-[cyclopropyl(phenyl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine is C[C@H]1CC(NC(c2ccccc2)C2CC2)c2ccsc2S1.
What is the InChIKey of (6S)-N-[cyclopropyl(phenyl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
The InChIKey is IVQLPWLEFXYXAT-CDEQTRAXSA-N. The full InChI is InChI=1S/C18H21NS2/c1-12-11-16(15-9-10-20-18(15)21-12)19-17(14-7-8-14)13-5-3-2-4-6-13/h2-6,9-10,12,14,16-17,19H,7-8,11H2,1H3/t12-,16?,17?/m0/s1.
What are the key properties of (6S)-N-[cyclopropyl(phenyl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
(6S)-N-[cyclopropyl(phenyl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine has a molecular weight of 315.51 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[cyclopropyl(phenyl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine is sourced from PubChem (CID 81297032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).