N-buta-1,3-dien-2-yl-4-(4-methylphenyl)sulfanylaniline

C17H17NS — CID 167231081

IUPACN-buta-1,3-dien-2-yl-4-(4-methylphenyl)sulfanylaniline
SMILESC=CC(=C)Nc1ccc(Sc2ccc(C)cc2)cc1
InChIInChI=1S/C17H17NS/c1-4-14(3)18-15-7-11-17(12-8-15)19-16-9-5-13(2)6-10-16/h4-12,18H,1,3H2,2H3
InChIKeyNGRILHWWEYLFLM-UHFFFAOYSA-N
MW267.40 g/mol
LogP5.26
Rot. Bonds5

About N-buta-1,3-dien-2-yl-4-(4-methylphenyl)sulfanylaniline

N-buta-1,3-dien-2-yl-4-(4-methylphenyl)sulfanylaniline (PubChem CID 167231081) has the molecular formula C17H17NS and a molecular weight of 267.40 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-4-(4-methylphenyl)sulfanylaniline.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-4-(4-methylphenyl)sulfanylaniline
PubChem CID167231081
Molecular FormulaC17H17NS
Molecular Weight267.40 g/mol
Exact Mass267.11
IUPAC NameN-buta-1,3-dien-2-yl-4-(4-methylphenyl)sulfanylaniline
SMILESC=CC(=C)Nc1ccc(Sc2ccc(C)cc2)cc1
InChIInChI=1S/C17H17NS/c1-4-14(3)18-15-7-11-17(12-8-15)19-16-9-5-13(2)6-10-16/h4-12,18H,1,3H2,2H3
InChIKeyNGRILHWWEYLFLM-UHFFFAOYSA-N
XLogP5.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.40
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-buta-1,3-dien-2-yl-4-methylaniline
CID 143234839
N-buta-1,3-dien-2-yl-4-methylaniline;ethane
CID 143234838
N-[(3Z)-hexa-1,3,5-trien-2-yl]-4-methylaniline
CID 177135056
2-amino-N-[4-(4-methylphenyl)sulfanylphenyl]acetamide
CID 70625884
ethane;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 123790982
(E)-2-ethenyl-N-(4-methylphenyl)but-2-enamide
CID 20735466
S-[(3E)-hexa-1,3,5-trien-3-yl] N-(4-methylphenyl)carbamothioate
CID 155719046
methane;2-methylbuta-1,3-diene;1,4-xylene
CID 145089492
N-(4-methylphenyl)acetamide
CID 7684
N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]acetamide
CID 126249111
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-methylphenyl)aniline
CID 18996742
(E)-1-N'-(4-methylphenyl)ethene-1,1,2-triamine
CID 142512509

Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-4-(4-methylphenyl)sulfanylaniline?
The IUPAC name of N-buta-1,3-dien-2-yl-4-(4-methylphenyl)sulfanylaniline (CID 167231081) is N-buta-1,3-dien-2-yl-4-(4-methylphenyl)sulfanylaniline.
What is the SMILES notation for N-buta-1,3-dien-2-yl-4-(4-methylphenyl)sulfanylaniline?
The canonical SMILES for N-buta-1,3-dien-2-yl-4-(4-methylphenyl)sulfanylaniline is C=CC(=C)Nc1ccc(Sc2ccc(C)cc2)cc1.
What is the InChIKey of N-buta-1,3-dien-2-yl-4-(4-methylphenyl)sulfanylaniline?
The InChIKey is NGRILHWWEYLFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS/c1-4-14(3)18-15-7-11-17(12-8-15)19-16-9-5-13(2)6-10-16/h4-12,18H,1,3H2,2H3.
What are the key properties of N-buta-1,3-dien-2-yl-4-(4-methylphenyl)sulfanylaniline?
N-buta-1,3-dien-2-yl-4-(4-methylphenyl)sulfanylaniline has a molecular weight of 267.40 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-4-(4-methylphenyl)sulfanylaniline is sourced from PubChem (CID 167231081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).