(1E,3E)-N,N-diethyl-3-methyl-4-phenylsulfanylbuta-1,3-dien-1-amine

C15H21NS — CID 10490744

IUPAC(1E,3E)-N,N-diethyl-3-methyl-4-phenylsulfanylbuta-1,3-dien-1-amine
SMILESCCN(/C=C/C(C)=C/Sc1ccccc1)CC
InChIInChI=1S/C15H21NS/c1-4-16(5-2)12-11-14(3)13-17-15-9-7-6-8-10-15/h6-13H,4-5H2,1-3H3/b12-11+,14-13+
InChIKeyHJMLMDKVPXTDBB-LDHFCIDVSA-N
MW247.41 g/mol
LogP4.54
Rot. Bonds6

About (1E,3E)-N,N-diethyl-3-methyl-4-phenylsulfanylbuta-1,3-dien-1-amine

(1E,3E)-N,N-diethyl-3-methyl-4-phenylsulfanylbuta-1,3-dien-1-amine (PubChem CID 10490744) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is (1E,3E)-N,N-diethyl-3-methyl-4-phenylsulfanylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3E)-N,N-diethyl-3-methyl-4-phenylsulfanylbuta-1,3-dien-1-amine
PubChem CID10490744
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name(1E,3E)-N,N-diethyl-3-methyl-4-phenylsulfanylbuta-1,3-dien-1-amine
SMILESCCN(/C=C/C(C)=C/Sc1ccccc1)CC
InChIInChI=1S/C15H21NS/c1-4-16(5-2)12-11-14(3)13-17-15-9-7-6-8-10-15/h6-13H,4-5H2,1-3H3/b12-11+,14-13+
InChIKeyHJMLMDKVPXTDBB-LDHFCIDVSA-N
XLogP4.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2,3-bis(phenylsulfanyl)prop-2-en-1-amine
CID 5246314
(E)-1-phenylsulfanylpent-1-en-3-one
CID 14224807
[(E)-2-ethylsulfanyl-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 10683046
(Z)-2-iodo-3-methyl-1-phenylsulfanylpent-1-en-3-ol
CID 11359552
diethyl 2-(phenylsulfanylmethylidene)propanedioate
CID 11208259
[(E)-2-ethoxy-3-methylbut-1-enyl]sulfanylbenzene
CID 171377893
2-nitroprop-1-enylsulfanylbenzene
CID 73110356
1-ethyl-1-phenylsulfanylurea
CID 22299413
diethyl 1-phenylsulfanylprop-1-en-2-yl phosphate
CID 71351687
[(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene
CID 125477364
(Z)-3-phenylsulfanylprop-2-en-1-ol
CID 12685459
[(E)-but-1-enyl]sulfanylbenzene
CID 5463005

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-N,N-diethyl-3-methyl-4-phenylsulfanylbuta-1,3-dien-1-amine?
The IUPAC name of (1E,3E)-N,N-diethyl-3-methyl-4-phenylsulfanylbuta-1,3-dien-1-amine (CID 10490744) is (1E,3E)-N,N-diethyl-3-methyl-4-phenylsulfanylbuta-1,3-dien-1-amine.
What is the SMILES notation for (1E,3E)-N,N-diethyl-3-methyl-4-phenylsulfanylbuta-1,3-dien-1-amine?
The canonical SMILES for (1E,3E)-N,N-diethyl-3-methyl-4-phenylsulfanylbuta-1,3-dien-1-amine is CCN(/C=C/C(C)=C/Sc1ccccc1)CC.
What is the InChIKey of (1E,3E)-N,N-diethyl-3-methyl-4-phenylsulfanylbuta-1,3-dien-1-amine?
The InChIKey is HJMLMDKVPXTDBB-LDHFCIDVSA-N. The full InChI is InChI=1S/C15H21NS/c1-4-16(5-2)12-11-14(3)13-17-15-9-7-6-8-10-15/h6-13H,4-5H2,1-3H3/b12-11+,14-13+.
What are the key properties of (1E,3E)-N,N-diethyl-3-methyl-4-phenylsulfanylbuta-1,3-dien-1-amine?
(1E,3E)-N,N-diethyl-3-methyl-4-phenylsulfanylbuta-1,3-dien-1-amine has a molecular weight of 247.41 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-N,N-diethyl-3-methyl-4-phenylsulfanylbuta-1,3-dien-1-amine is sourced from PubChem (CID 10490744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).