1-cyclopropyl-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-thiochromen-4-yl]piperidin-4-amine

C18H26N2S — CID 97235688

IUPAC1-cyclopropyl-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-thiochromen-4-yl]piperidin-4-amine
SMILESC[C@H]1CSc2ccccc2[C@H]1NC1CCN(C2CC2)CC1
InChIInChI=1S/C18H26N2S/c1-13-12-21-17-5-3-2-4-16(17)18(13)19-14-8-10-20(11-9-14)15-6-7-15/h2-5,13-15,18-19H,6-12H2,1H3/t13-,18-/m0/s1
InChIKeyZHTRDQRXRWNSCC-UGSOOPFHSA-N
MW302.49 g/mol
LogP3.69
Rot. Bonds3

About 1-cyclopropyl-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-thiochromen-4-yl]piperidin-4-amine

1-cyclopropyl-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-thiochromen-4-yl]piperidin-4-amine (PubChem CID 97235688) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-thiochromen-4-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-cyclopropyl-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-thiochromen-4-yl]piperidin-4-amine
PubChem CID97235688
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name1-cyclopropyl-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-thiochromen-4-yl]piperidin-4-amine
SMILESC[C@H]1CSc2ccccc2[C@H]1NC1CCN(C2CC2)CC1
InChIInChI=1S/C18H26N2S/c1-13-12-21-17-5-3-2-4-16(17)18(13)19-14-8-10-20(11-9-14)15-6-7-15/h2-5,13-15,18-19H,6-12H2,1H3/t13-,18-/m0/s1
InChIKeyZHTRDQRXRWNSCC-UGSOOPFHSA-N
XLogP3.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-thiochromen-4-yl]piperidin-4-amine?
The IUPAC name of 1-cyclopropyl-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-thiochromen-4-yl]piperidin-4-amine (CID 97235688) is 1-cyclopropyl-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-thiochromen-4-yl]piperidin-4-amine.
What is the SMILES notation for 1-cyclopropyl-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-thiochromen-4-yl]piperidin-4-amine?
The canonical SMILES for 1-cyclopropyl-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-thiochromen-4-yl]piperidin-4-amine is C[C@H]1CSc2ccccc2[C@H]1NC1CCN(C2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-thiochromen-4-yl]piperidin-4-amine?
The InChIKey is ZHTRDQRXRWNSCC-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H26N2S/c1-13-12-21-17-5-3-2-4-16(17)18(13)19-14-8-10-20(11-9-14)15-6-7-15/h2-5,13-15,18-19H,6-12H2,1H3/t13-,18-/m0/s1.
What are the key properties of 1-cyclopropyl-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-thiochromen-4-yl]piperidin-4-amine?
1-cyclopropyl-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-thiochromen-4-yl]piperidin-4-amine has a molecular weight of 302.49 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(3R,4S)-3-methyl-3,4-dihydro-2H-thiochromen-4-yl]piperidin-4-amine is sourced from PubChem (CID 97235688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).