N-methyl-4-phenylsulfanylhexa-1,5-dien-3-amine

C13H17NS — CID 15414578

IUPACN-methyl-4-phenylsulfanylhexa-1,5-dien-3-amine
SMILESC=CC(NC)C(C=C)Sc1ccccc1
InChIInChI=1S/C13H17NS/c1-4-12(14-3)13(5-2)15-11-9-7-6-8-10-11/h4-10,12-14H,1-2H2,3H3
InChIKeyMAENNQISKBSYLU-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.11
Rot. Bonds6

About N-methyl-4-phenylsulfanylhexa-1,5-dien-3-amine

N-methyl-4-phenylsulfanylhexa-1,5-dien-3-amine (PubChem CID 15414578) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is N-methyl-4-phenylsulfanylhexa-1,5-dien-3-amine.

Molecular Properties

Compound NameN-methyl-4-phenylsulfanylhexa-1,5-dien-3-amine
PubChem CID15414578
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC NameN-methyl-4-phenylsulfanylhexa-1,5-dien-3-amine
SMILESC=CC(NC)C(C=C)Sc1ccccc1
InChIInChI=1S/C13H17NS/c1-4-12(14-3)13(5-2)15-11-9-7-6-8-10-11/h4-10,12-14H,1-2H2,3H3
InChIKeyMAENNQISKBSYLU-UHFFFAOYSA-N
XLogP3.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-phenylsulfanylhex-5-en-3-ol
CID 10679903
(2R,3R)-3-hydroxy-2-phenylsulfanylbutanal
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1-(methylamino)-1-phenylsulfanylpropan-2-one
CID 142012924
(2R,3S)-3-hydroxy-2-phenylsulfanylbutanal
CID 100919626
[(1R)-1-phenylsulfanylprop-2-enyl] acetate
CID 125464397
1-fluoropropan-2-ylsulfanylbenzene
CID 15563457
1,1-diphenyl-2-phenylsulfanylbut-3-en-1-ol
CID 570020
[(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene
CID 10632029
1-ethenyl-4-(1-phenylsulfanylethyl)benzene
CID 70426639
1-(3-but-3-en-2-ylsulfanylphenyl)-N-methylethanamine
CID 64665485
2-N-methyl-1-[(E)-1-methylphosphanyl-3-phenylprop-1-en-2-yl]sulfanylbut-3-ene-1,2-diamine
CID 130378822
pent-3-en-2-ylsulfanylbenzene
CID 71350028

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-phenylsulfanylhexa-1,5-dien-3-amine?
The IUPAC name of N-methyl-4-phenylsulfanylhexa-1,5-dien-3-amine (CID 15414578) is N-methyl-4-phenylsulfanylhexa-1,5-dien-3-amine.
What is the SMILES notation for N-methyl-4-phenylsulfanylhexa-1,5-dien-3-amine?
The canonical SMILES for N-methyl-4-phenylsulfanylhexa-1,5-dien-3-amine is C=CC(NC)C(C=C)Sc1ccccc1.
What is the InChIKey of N-methyl-4-phenylsulfanylhexa-1,5-dien-3-amine?
The InChIKey is MAENNQISKBSYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-4-12(14-3)13(5-2)15-11-9-7-6-8-10-11/h4-10,12-14H,1-2H2,3H3.
What are the key properties of N-methyl-4-phenylsulfanylhexa-1,5-dien-3-amine?
N-methyl-4-phenylsulfanylhexa-1,5-dien-3-amine has a molecular weight of 219.35 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-phenylsulfanylhexa-1,5-dien-3-amine is sourced from PubChem (CID 15414578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).