1-pyridin-3-yl-3-(thian-4-yl)propan-2-amine

C13H20N2S — CID 105179945

IUPAC1-pyridin-3-yl-3-(thian-4-yl)propan-2-amine
SMILESNC(Cc1cccnc1)CC1CCSCC1
InChIInChI=1S/C13H20N2S/c14-13(8-11-3-6-16-7-4-11)9-12-2-1-5-15-10-12/h1-2,5,10-11,13H,3-4,6-9,14H2
InChIKeyPBBVUAXPERIWDE-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.48
Rot. Bonds4

About 1-pyridin-3-yl-3-(thian-4-yl)propan-2-amine

1-pyridin-3-yl-3-(thian-4-yl)propan-2-amine (PubChem CID 105179945) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-pyridin-3-yl-3-(thian-4-yl)propan-2-amine.

Molecular Properties

Compound Name1-pyridin-3-yl-3-(thian-4-yl)propan-2-amine
PubChem CID105179945
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-pyridin-3-yl-3-(thian-4-yl)propan-2-amine
SMILESNC(Cc1cccnc1)CC1CCSCC1
InChIInChI=1S/C13H20N2S/c14-13(8-11-3-6-16-7-4-11)9-12-2-1-5-15-10-12/h1-2,5,10-11,13H,3-4,6-9,14H2
InChIKeyPBBVUAXPERIWDE-UHFFFAOYSA-N
XLogP2.48
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-3-pyridin-3-ylpropan-2-amine
CID 64906812
1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine
CID 105089697
1-cyclopentyl-4-pyridin-3-ylbutan-2-amine
CID 105139079
1-(oxolan-2-yl)-3-pyridin-3-ylpropan-2-amine
CID 62604735
1-cyclopentyl-2-pyridin-3-ylethanamine
CID 62553066
(2S)-1-pyridin-3-ylbutan-2-amine
CID 93246137
1-(3,4-difluorophenyl)-3-(thian-4-yl)propan-2-amine
CID 105175997
1-cyclohexyl-3-pyridin-3-ylpropan-2-ol
CID 62605827
1-(thian-4-yl)-3-thiophen-2-ylpropan-2-amine
CID 105134176
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-pyridin-3-ylethanamine
CID 79914945
(2S)-4-methyl-1-pyridin-3-ylpentan-2-amine
CID 94470637
1-(4-butylcyclohexyl)-2-pyridin-3-ylethanamine
CID 105034554

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-yl-3-(thian-4-yl)propan-2-amine?
The IUPAC name of 1-pyridin-3-yl-3-(thian-4-yl)propan-2-amine (CID 105179945) is 1-pyridin-3-yl-3-(thian-4-yl)propan-2-amine.
What is the SMILES notation for 1-pyridin-3-yl-3-(thian-4-yl)propan-2-amine?
The canonical SMILES for 1-pyridin-3-yl-3-(thian-4-yl)propan-2-amine is NC(Cc1cccnc1)CC1CCSCC1.
What is the InChIKey of 1-pyridin-3-yl-3-(thian-4-yl)propan-2-amine?
The InChIKey is PBBVUAXPERIWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c14-13(8-11-3-6-16-7-4-11)9-12-2-1-5-15-10-12/h1-2,5,10-11,13H,3-4,6-9,14H2.
What are the key properties of 1-pyridin-3-yl-3-(thian-4-yl)propan-2-amine?
1-pyridin-3-yl-3-(thian-4-yl)propan-2-amine has a molecular weight of 236.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-3-(thian-4-yl)propan-2-amine is sourced from PubChem (CID 105179945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).