N-(2-methylidenebutyl)-3-methylsulfanylaniline

C12H17NS — CID 66047338

IUPACN-(2-methylidenebutyl)-3-methylsulfanylaniline
SMILESC=C(CC)CNc1cccc(SC)c1
InChIInChI=1S/C12H17NS/c1-4-10(2)9-13-11-6-5-7-12(8-11)14-3/h5-8,13H,2,4,9H2,1,3H3
InChIKeyOJBVSNLZLHNDJQ-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.79
Rot. Bonds5

About N-(2-methylidenebutyl)-3-methylsulfanylaniline

N-(2-methylidenebutyl)-3-methylsulfanylaniline (PubChem CID 66047338) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is N-(2-methylidenebutyl)-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-(2-methylidenebutyl)-3-methylsulfanylaniline
PubChem CID66047338
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC NameN-(2-methylidenebutyl)-3-methylsulfanylaniline
SMILESC=C(CC)CNc1cccc(SC)c1
InChIInChI=1S/C12H17NS/c1-4-10(2)9-13-11-6-5-7-12(8-11)14-3/h5-8,13H,2,4,9H2,1,3H3
InChIKeyOJBVSNLZLHNDJQ-UHFFFAOYSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.79
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

3-chloro-N-(2-methylidenebutyl)aniline
CID 66044968
N-methyl-2-(3-methylsulfanylanilino)acetamide
CID 28568297
N-(2-ethylbutyl)-3-methylsulfanylaniline
CID 29289769
N-[(E)-3-chloro-2-methylprop-2-enyl]-3-methylsulfanylaniline
CID 106437281
N-cyclopropyl-N-ethyl-2-(3-methylsulfanylanilino)acetamide
CID 54956869
N-dodecyl-3-methylsulfanylaniline
CID 63489797
N-(3-methylpentan-3-yl)-3-methylsulfanylaniline
CID 146436544
1-chloro-3-(3-methylsulfanylanilino)propan-2-ol
CID 168600816
3-(3-methylsulfanylanilino)propane-1,2-diol
CID 76891537
2,3-dimethyl-1-(3-methylsulfanylanilino)butan-2-ol
CID 114492485
1-[(3-methylsulfanylanilino)methyl]cyclopentan-1-ol
CID 65210779
2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol
CID 79831774

Frequently Asked Questions

What is the IUPAC name of N-(2-methylidenebutyl)-3-methylsulfanylaniline?
The IUPAC name of N-(2-methylidenebutyl)-3-methylsulfanylaniline (CID 66047338) is N-(2-methylidenebutyl)-3-methylsulfanylaniline.
What is the SMILES notation for N-(2-methylidenebutyl)-3-methylsulfanylaniline?
The canonical SMILES for N-(2-methylidenebutyl)-3-methylsulfanylaniline is C=C(CC)CNc1cccc(SC)c1.
What is the InChIKey of N-(2-methylidenebutyl)-3-methylsulfanylaniline?
The InChIKey is OJBVSNLZLHNDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-4-10(2)9-13-11-6-5-7-12(8-11)14-3/h5-8,13H,2,4,9H2,1,3H3.
What are the key properties of N-(2-methylidenebutyl)-3-methylsulfanylaniline?
N-(2-methylidenebutyl)-3-methylsulfanylaniline has a molecular weight of 207.34 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylidenebutyl)-3-methylsulfanylaniline is sourced from PubChem (CID 66047338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).