(Z)-1-N-[(1E,3Z,7E)-3,7-difluoro-4-thiomorpholin-4-ylcycloocta-1,3,7-trien-1-yl]prop-1-ene-1,2,3-triamine

C15H22F2N4S — CID 142263676

IUPAC(Z)-1-N-[(1E,3Z,7E)-3,7-difluoro-4-thiomorpholin-4-ylcycloocta-1,3,7-trien-1-yl]prop-1-ene-1,2,3-triamine
SMILESNC/C(N)=C/NC1=C/C(F)=C(/N2CCSCC2)CC/C(F)=C\1
InChIInChI=1S/C15H22F2N4S/c16-11-1-2-15(21-3-5-22-6-4-21)14(17)8-13(7-11)20-10-12(19)9-18/h7-8,10,20H,1-6,9,18-19H2/b11-7+,12-10-,13-8+,15-14-
InChIKeyYFNULGXFQQHJMS-QLPMDLOCSA-N
MW328.43 g/mol
LogP2.10
Rot. Bonds4

About (Z)-1-N-[(1E,3Z,7E)-3,7-difluoro-4-thiomorpholin-4-ylcycloocta-1,3,7-trien-1-yl]prop-1-ene-1,2,3-triamine

(Z)-1-N-[(1E,3Z,7E)-3,7-difluoro-4-thiomorpholin-4-ylcycloocta-1,3,7-trien-1-yl]prop-1-ene-1,2,3-triamine (PubChem CID 142263676) has the molecular formula C15H22F2N4S and a molecular weight of 328.43 g/mol. Its IUPAC name is (Z)-1-N-[(1E,3Z,7E)-3,7-difluoro-4-thiomorpholin-4-ylcycloocta-1,3,7-trien-1-yl]prop-1-ene-1,2,3-triamine.

Molecular Properties

Compound Name(Z)-1-N-[(1E,3Z,7E)-3,7-difluoro-4-thiomorpholin-4-ylcycloocta-1,3,7-trien-1-yl]prop-1-ene-1,2,3-triamine
PubChem CID142263676
Molecular FormulaC15H22F2N4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name(Z)-1-N-[(1E,3Z,7E)-3,7-difluoro-4-thiomorpholin-4-ylcycloocta-1,3,7-trien-1-yl]prop-1-ene-1,2,3-triamine
SMILESNC/C(N)=C/NC1=C/C(F)=C(/N2CCSCC2)CC/C(F)=C\1
InChIInChI=1S/C15H22F2N4S/c16-11-1-2-15(21-3-5-22-6-4-21)14(17)8-13(7-11)20-10-12(19)9-18/h7-8,10,20H,1-6,9,18-19H2/b11-7+,12-10-,13-8+,15-14-
InChIKeyYFNULGXFQQHJMS-QLPMDLOCSA-N
XLogP2.10
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (Z)-1-N-[(1E,3Z,7E)-3,7-difluoro-4-thiomorpholin-4-ylcycloocta-1,3,7-trien-1-yl]prop-1-ene-1,2,3-triamine with MolForge

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Related Compounds

(Z)-2-N-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)prop-1-ene-1,2,3-triamine
CID 142263698
(2-fluoro-4-thiomorpholin-4-ylphenyl)methanamine
CID 115366694
2-(5-thiomorpholin-4-ylthiophen-2-yl)ethanamine
CID 170868974
N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine
CID 63051774
2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile
CID 168544907
(3-fluoro-2-thiomorpholin-4-yl-4-pyridinyl)methanol
CID 105382896
(3-fluoro-5-thiomorpholin-4-ylphenyl)methanol
CID 106529680
4-(5-fluoropyrimidin-2-yl)thiomorpholine
CID 119103581
5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 70860507
2,3,5,6-tetrafluoro-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyridin-4-amine
CID 133338786
10-fluoro-11-(4-methylpiperazin-1-yl)-8-oxo-1,3,4,12-tetrahydro-[1,4]thiazino[3,4-j]quinoline-7-carbohydrazide
CID 147798190
[5-(1,4-thiazepan-4-yl)furan-2-yl]methanamine
CID 82508530

Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-[(1E,3Z,7E)-3,7-difluoro-4-thiomorpholin-4-ylcycloocta-1,3,7-trien-1-yl]prop-1-ene-1,2,3-triamine?
The IUPAC name of (Z)-1-N-[(1E,3Z,7E)-3,7-difluoro-4-thiomorpholin-4-ylcycloocta-1,3,7-trien-1-yl]prop-1-ene-1,2,3-triamine (CID 142263676) is (Z)-1-N-[(1E,3Z,7E)-3,7-difluoro-4-thiomorpholin-4-ylcycloocta-1,3,7-trien-1-yl]prop-1-ene-1,2,3-triamine.
What is the SMILES notation for (Z)-1-N-[(1E,3Z,7E)-3,7-difluoro-4-thiomorpholin-4-ylcycloocta-1,3,7-trien-1-yl]prop-1-ene-1,2,3-triamine?
The canonical SMILES for (Z)-1-N-[(1E,3Z,7E)-3,7-difluoro-4-thiomorpholin-4-ylcycloocta-1,3,7-trien-1-yl]prop-1-ene-1,2,3-triamine is NC/C(N)=C/NC1=C/C(F)=C(/N2CCSCC2)CC/C(F)=C\1.
What is the InChIKey of (Z)-1-N-[(1E,3Z,7E)-3,7-difluoro-4-thiomorpholin-4-ylcycloocta-1,3,7-trien-1-yl]prop-1-ene-1,2,3-triamine?
The InChIKey is YFNULGXFQQHJMS-QLPMDLOCSA-N. The full InChI is InChI=1S/C15H22F2N4S/c16-11-1-2-15(21-3-5-22-6-4-21)14(17)8-13(7-11)20-10-12(19)9-18/h7-8,10,20H,1-6,9,18-19H2/b11-7+,12-10-,13-8+,15-14-.
What are the key properties of (Z)-1-N-[(1E,3Z,7E)-3,7-difluoro-4-thiomorpholin-4-ylcycloocta-1,3,7-trien-1-yl]prop-1-ene-1,2,3-triamine?
(Z)-1-N-[(1E,3Z,7E)-3,7-difluoro-4-thiomorpholin-4-ylcycloocta-1,3,7-trien-1-yl]prop-1-ene-1,2,3-triamine has a molecular weight of 328.43 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-[(1E,3Z,7E)-3,7-difluoro-4-thiomorpholin-4-ylcycloocta-1,3,7-trien-1-yl]prop-1-ene-1,2,3-triamine is sourced from PubChem (CID 142263676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).