(2-butylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methanamine

C11H21N3OS — CID 137247776

IUPAC(2-butylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methanamine
SMILESCCCC/N=C1/NC2CCC(CN)OC2S1
InChIInChI=1S/C11H21N3OS/c1-2-3-6-13-11-14-9-5-4-8(7-12)15-10(9)16-11/h8-10H,2-7,12H2,1H3,(H,13,14)
InChIKeySEEOSPURYPGAJZ-UHFFFAOYSA-N
MW243.38 g/mol
LogP1.31
Rot. Bonds4

About (2-butylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methanamine

(2-butylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methanamine (PubChem CID 137247776) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is (2-butylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methanamine.

Molecular Properties

Compound Name(2-butylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methanamine
PubChem CID137247776
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name(2-butylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methanamine
SMILESCCCC/N=C1/NC2CCC(CN)OC2S1
InChIInChI=1S/C11H21N3OS/c1-2-3-6-13-11-14-9-5-4-8(7-12)15-10(9)16-11/h8-10H,2-7,12H2,1H3,(H,13,14)
InChIKeySEEOSPURYPGAJZ-UHFFFAOYSA-N
XLogP1.31
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3aR,5R,6S,7R,7aR)-2-ethylimino-5-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136416815
(3aR,5R,6S,7R,7aR)-2-(Methylamino)-5-((methylamino)methyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazole-6,7-diol
CID 136377225
(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-((isopropylamino)methyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazole-6,7-diol
CID 136473736
(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-((methylamino)methyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazole-6,7-diol
CID 136473740
(3aR,5R,6S,7R,7aR)-5-((ethylamino)methyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazole-6,7-diol
CID 136473746
(3aR,5R,6S,7R,7aR)-5 (aminomethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazole-6,7-diol
CID 137155320
(3aR,5S,7aR)-5-[(1R)-1-fluoroethyl]-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine
CID 136506898
(3aR,5R,7aR)-5-(2-fluoroethyl)-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine
CID 136506905
(3aR,5R,7aR)-5-(2,2-difluoroethyl)-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine
CID 136506916
(3aR,5S,7aR)-5-[(1S)-1-fluoroethyl]-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine
CID 136506932
(3aR,5S,7S,7aR)-5-(fluoromethyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
CID 136619334
(3aR,5S,7S,7aR)-5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
CID 136619335

Frequently Asked Questions

What is the IUPAC name of (2-butylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methanamine?
The IUPAC name of (2-butylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methanamine (CID 137247776) is (2-butylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methanamine.
What is the SMILES notation for (2-butylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methanamine?
The canonical SMILES for (2-butylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methanamine is CCCC/N=C1/NC2CCC(CN)OC2S1.
What is the InChIKey of (2-butylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methanamine?
The InChIKey is SEEOSPURYPGAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-2-3-6-13-11-14-9-5-4-8(7-12)15-10(9)16-11/h8-10H,2-7,12H2,1H3,(H,13,14).
What are the key properties of (2-butylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methanamine?
(2-butylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methanamine has a molecular weight of 243.38 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methanamine is sourced from PubChem (CID 137247776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).