1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]-N-methylbut-1-en-2-amine

C15H23NS2 — CID 163595415

IUPAC1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]-N-methylbut-1-en-2-amine
SMILESC=C(C=C1SC=C(C)CC1C)SC=C(CC)NC
InChIInChI=1S/C15H23NS2/c1-6-14(16-5)10-17-13(4)8-15-12(3)7-11(2)9-18-15/h8-10,12,16H,4,6-7H2,1-3,5H3
InChIKeyGSZUQKLNOKYHAB-UHFFFAOYSA-N
MW281.49 g/mol
LogP5.26
Rot. Bonds5

About 1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]-N-methylbut-1-en-2-amine

1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]-N-methylbut-1-en-2-amine (PubChem CID 163595415) has the molecular formula C15H23NS2 and a molecular weight of 281.49 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]-N-methylbut-1-en-2-amine.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]-N-methylbut-1-en-2-amine
PubChem CID163595415
Molecular FormulaC15H23NS2
Molecular Weight281.49 g/mol
Exact Mass281.13
IUPAC Name1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]-N-methylbut-1-en-2-amine
SMILESC=C(C=C1SC=C(C)CC1C)SC=C(CC)NC
InChIInChI=1S/C15H23NS2/c1-6-14(16-5)10-17-13(4)8-15-12(3)7-11(2)9-18-15/h8-10,12,16H,4,6-7H2,1-3,5H3
InChIKeyGSZUQKLNOKYHAB-UHFFFAOYSA-N
XLogP5.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.49
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]-N-methylbut-1-en-2-amine?
The IUPAC name of 1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]-N-methylbut-1-en-2-amine (CID 163595415) is 1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]-N-methylbut-1-en-2-amine.
What is the SMILES notation for 1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]-N-methylbut-1-en-2-amine?
The canonical SMILES for 1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]-N-methylbut-1-en-2-amine is C=C(C=C1SC=C(C)CC1C)SC=C(CC)NC.
What is the InChIKey of 1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]-N-methylbut-1-en-2-amine?
The InChIKey is GSZUQKLNOKYHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS2/c1-6-14(16-5)10-17-13(4)8-15-12(3)7-11(2)9-18-15/h8-10,12,16H,4,6-7H2,1-3,5H3.
What are the key properties of 1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]-N-methylbut-1-en-2-amine?
1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]-N-methylbut-1-en-2-amine has a molecular weight of 281.49 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]-N-methylbut-1-en-2-amine is sourced from PubChem (CID 163595415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).