N-[1-(3-methylthiophen-2-yl)ethyl]-2-prop-2-enylsulfanylaniline

C16H19NS2 — CID 63993459

IUPACN-[1-(3-methylthiophen-2-yl)ethyl]-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NC(C)c1sccc1C
InChIInChI=1S/C16H19NS2/c1-4-10-18-15-8-6-5-7-14(15)17-13(3)16-12(2)9-11-19-16/h4-9,11,13,17H,1,10H2,2-3H3
InChIKeyVLDFFVMPRPWMOH-UHFFFAOYSA-N
MW289.47 g/mol
LogP5.51
Rot. Bonds6

About N-[1-(3-methylthiophen-2-yl)ethyl]-2-prop-2-enylsulfanylaniline

N-[1-(3-methylthiophen-2-yl)ethyl]-2-prop-2-enylsulfanylaniline (PubChem CID 63993459) has the molecular formula C16H19NS2 and a molecular weight of 289.47 g/mol. Its IUPAC name is N-[1-(3-methylthiophen-2-yl)ethyl]-2-prop-2-enylsulfanylaniline.

Molecular Properties

Compound NameN-[1-(3-methylthiophen-2-yl)ethyl]-2-prop-2-enylsulfanylaniline
PubChem CID63993459
Molecular FormulaC16H19NS2
Molecular Weight289.47 g/mol
Exact Mass289.10
IUPAC NameN-[1-(3-methylthiophen-2-yl)ethyl]-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NC(C)c1sccc1C
InChIInChI=1S/C16H19NS2/c1-4-10-18-15-8-6-5-7-14(15)17-13(3)16-12(2)9-11-19-16/h4-9,11,13,17H,1,10H2,2-3H3
InChIKeyVLDFFVMPRPWMOH-UHFFFAOYSA-N
XLogP5.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.47
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline
CID 63448693
2-prop-2-enylsulfanyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64992944
N-[1-(4-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline
CID 63448738
2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline
CID 54862461
N-butan-2-yl-2-prop-2-enylsulfanylaniline
CID 60927744
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-prop-2-enylsulfanylaniline
CID 65196774
2-(difluoromethylsulfonyl)-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63991471
2-(2-methoxyethyl)-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 102848964
N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline
CID 55191581
N-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline
CID 63449265
methyl 2-[1-(3-methylthiophen-2-yl)ethylamino]benzoate
CID 63991837
N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline
CID 60927970

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylthiophen-2-yl)ethyl]-2-prop-2-enylsulfanylaniline?
The IUPAC name of N-[1-(3-methylthiophen-2-yl)ethyl]-2-prop-2-enylsulfanylaniline (CID 63993459) is N-[1-(3-methylthiophen-2-yl)ethyl]-2-prop-2-enylsulfanylaniline.
What is the SMILES notation for N-[1-(3-methylthiophen-2-yl)ethyl]-2-prop-2-enylsulfanylaniline?
The canonical SMILES for N-[1-(3-methylthiophen-2-yl)ethyl]-2-prop-2-enylsulfanylaniline is C=CCSc1ccccc1NC(C)c1sccc1C.
What is the InChIKey of N-[1-(3-methylthiophen-2-yl)ethyl]-2-prop-2-enylsulfanylaniline?
The InChIKey is VLDFFVMPRPWMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS2/c1-4-10-18-15-8-6-5-7-14(15)17-13(3)16-12(2)9-11-19-16/h4-9,11,13,17H,1,10H2,2-3H3.
What are the key properties of N-[1-(3-methylthiophen-2-yl)ethyl]-2-prop-2-enylsulfanylaniline?
N-[1-(3-methylthiophen-2-yl)ethyl]-2-prop-2-enylsulfanylaniline has a molecular weight of 289.47 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylthiophen-2-yl)ethyl]-2-prop-2-enylsulfanylaniline is sourced from PubChem (CID 63993459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).